Showing NP-Card for Bass hepcidin (NP0085415)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 05:57:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 05:57:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0085415 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Bass hepcidin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Bass hepcidin is found in Morone chrysops x Morone saxatilis . Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-{[(2R)-2-{[(2R)-2-{[(2S)-2-[(2-{[(2R)-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(2S)-1-[(2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-sulfanylpropylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-3-sulfanylpropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-phenylpropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0085415 (Bass hepcidin)Mrv1652304292207572D 149151 0 0 1 0 999 V2000 -4.3597 -21.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 -21.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 -22.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -23.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5465 -23.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2742 -23.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 -22.6250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7015 -22.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 -22.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0744 -21.6342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8753 -21.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4473 -21.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2482 -21.4361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8202 -20.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6210 -21.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1931 -20.4453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9939 -20.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5660 -20.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3668 -20.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9388 -19.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7397 -19.8508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3117 -19.2563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.1126 -19.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6846 -18.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.4855 -19.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0575 -18.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8583 -18.6619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.4304 -18.0674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.2312 -18.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8033 -17.6711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.6041 -17.8692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -22.1761 -17.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9770 -17.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -23.5490 -16.8784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -24.3499 -17.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.9219 -16.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.7228 -16.6803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -26.2948 -16.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.0956 -16.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -27.6677 -15.6895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -27.4389 -14.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.0109 -14.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.6380 -14.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.4685 -15.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.0406 -15.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.8414 -15.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.4134 -14.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.1846 -14.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.3838 -13.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.8117 -14.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.0660 -15.2932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.9516 -17.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.3795 -18.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.6083 -18.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.0363 -19.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.2651 -20.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.6931 -20.8416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -26.0660 -20.4453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.5787 -17.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.3202 -16.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.8922 -15.4913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -21.9473 -16.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.8329 -18.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.6338 -18.8600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -20.4600 -19.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.2016 -17.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7736 -16.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4007 -17.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8287 -17.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3414 -20.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0829 -18.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6549 -17.8692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.7100 -18.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2227 -21.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9643 -19.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5363 -19.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5914 -20.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4770 -22.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2778 -22.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5066 -23.2195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.3075 -23.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1041 -22.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8456 -20.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4176 -20.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2185 -20.4453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1888 -19.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 -21.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0992 -21.7566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6632 -22.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 -23.1848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 -21.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -21.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 -20.2738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6729 -20.2465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -19.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -19.4914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9762 -20.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -20.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -21.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2369 -20.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -18.7637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -18.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -18.0086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7061 -17.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -17.3355 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -17.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 -17.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -17.2262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6157 -17.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2271 -18.6544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -16.4985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 -16.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -15.7434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6061 -15.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 -14.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5588 -14.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9474 -13.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7719 -13.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2079 -14.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8193 -14.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 -15.0430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -15.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -14.3699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2606 -14.3972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -13.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -13.7241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6115 -14.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -14.4792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 -13.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -13.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 -12.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 -12.3779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -13.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 -12.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -13.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 -13.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 -12.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -12.8598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9001 -12.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -11.4316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -12.1047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -15.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8289 -17.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -16.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -19.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -18.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -19.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 -19.6007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -21.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 6 0 0 0 28 29 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0 0 0 M END 3D MOL for NP0085415 (Bass hepcidin)RDKit 3D 284286 0 0 0 0 0 0 0 0999 V2000 -3.7456 -7.4908 -3.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -7.9806 -2.5374 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 -7.6604 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -8.2336 -0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 -6.7766 -1.6137 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0424 -6.3238 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 -5.3456 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 -4.0647 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 -3.0028 0.7023 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1472 -2.6580 1.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1334 -1.5239 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0235 -0.9759 2.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3298 -1.0424 2.8962 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4078 -0.5665 1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9078 -1.9182 0.8677 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9236 0.1113 3.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4008 0.3406 5.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2021 -0.4205 5.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9233 1.5502 5.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5237 1.6515 7.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 -1.7276 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 -0.8265 -0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -1.4791 -0.2913 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 -0.1519 -0.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6212 0.5619 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 0.3450 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 1.2507 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 1.0816 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 0.0116 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 -0.9261 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 -0.7053 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -0.0961 -2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 -0.6901 -2.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 0.4245 -3.2965 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 0.2062 -4.6875 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6944 0.8526 -5.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 2.6494 -5.4954 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 -1.3176 -4.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.7887 -4.4347 O 0 0 0 0 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 -22.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -23.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5465 -23.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2742 -23.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 -22.6250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7015 -22.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 -22.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0744 -21.6342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8753 -21.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4473 -21.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2482 -21.4361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8202 -20.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6210 -21.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1931 -20.4453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9939 -20.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5660 -20.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3668 -20.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9388 -19.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7397 -19.8508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3117 -19.2563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.1126 -19.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6846 -18.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.4855 -19.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0575 -18.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8583 -18.6619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.4304 -18.0674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.2312 -18.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8033 -17.6711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.6041 -17.8692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -22.1761 -17.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9770 -17.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -23.5490 -16.8784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -24.3499 -17.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.9219 -16.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.7228 -16.6803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -26.2948 -16.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.0956 -16.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -27.6677 -15.6895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -27.4389 -14.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.0109 -14.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.6380 -14.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.4685 -15.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.0406 -15.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.8414 -15.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.4134 -14.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.1846 -14.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.3838 -13.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.8117 -14.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.0660 -15.2932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.9516 -17.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.3795 -18.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.6083 -18.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.0363 -19.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.2651 -20.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.6931 -20.8416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -26.0660 -20.4453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.5787 -17.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.3202 -16.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.8922 -15.4913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -21.9473 -16.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.8329 -18.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.6338 -18.8600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -20.4600 -19.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.2016 -17.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7736 -16.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4007 -17.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8287 -17.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3414 -20.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0829 -18.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6549 -17.8692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.7100 -18.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2227 -21.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9643 -19.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5363 -19.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5914 -20.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4770 -22.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2778 -22.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5066 -23.2195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.3075 -23.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1041 -22.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8456 -20.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4176 -20.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2185 -20.4453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1888 -19.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 -21.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0992 -21.7566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6632 -22.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 -23.1848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 -21.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -21.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 -20.2738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6729 -20.2465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -19.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -19.4914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9762 -20.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -20.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -21.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2369 -20.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -18.7637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -18.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -18.0086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7061 -17.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -17.3355 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -17.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 -17.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -17.2262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6157 -17.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2271 -18.6544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -16.4985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 -16.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -15.7434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6061 -15.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 -14.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5588 -14.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9474 -13.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7719 -13.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2079 -14.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8193 -14.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 -15.0430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -15.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -14.3699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2606 -14.3972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -13.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -13.7241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6115 -14.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -14.4792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 -13.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -13.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 -12.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 -12.3779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -13.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 -12.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -13.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 -13.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 -12.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -12.8598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9001 -12.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -11.4316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -12.1047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -15.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8289 -17.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -16.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -19.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -18.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -19.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 -19.6007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -21.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 1 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 40 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 38 51 2 0 0 0 0 37 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 35 59 2 0 0 0 0 34 60 1 0 0 0 0 60 61 1 0 0 0 0 32 62 2 0 0 0 0 31 63 1 0 0 0 0 63 64 1 0 0 0 0 29 65 2 0 0 0 0 28 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 26 69 2 0 0 0 0 23 70 2 0 0 0 0 22 71 1 0 0 0 0 71 72 1 0 0 0 0 20 73 2 0 0 0 0 17 74 2 0 0 0 0 16 75 1 0 0 0 0 75 76 1 0 0 0 0 14 77 2 0 0 0 0 13 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 11 82 2 0 0 0 0 10 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 8 87 2 0 0 0 0 2 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 88 91 1 1 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 6 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 2 0 0 0 0 96101 1 1 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 103106 1 6 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 108111 1 1 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 116117 1 0 0 0 0 117118 2 0 0 0 0 118119 1 0 0 0 0 119120 2 0 0 0 0 115120 1 0 0 0 0 113121 1 1 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 1 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 126129 1 6 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 130133 2 0 0 0 0 125134 2 0 0 0 0 123135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 139141 2 0 0 0 0 122142 2 0 0 0 0 112143 2 0 0 0 0 107144 2 0 0 0 0 102145 2 0 0 0 0 95146 2 0 0 0 0 93147 1 0 0 0 0 147148 1 0 0 0 0 92149 2 0 0 0 0 M END > <DATABASE_ID> NP0085415 > <DATABASE_NAME> NP-MRD > <SMILES> CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C86H135N29O25S9/c1-41(2)66(82(137)112-58(39-147)79(134)110-54(35-143)76(131)101-45(18-11-22-95-86(92)93)70(125)106-50(84(139)140)26-43-15-8-5-9-16-43)114-65(121)31-97-68(123)52(33-141)99-64(120)30-96-67(122)51(32-116)107-71(126)46(20-24-149-3)102-73(128)49(28-62(89)118)105-81(136)60-19-12-23-115(60)83(138)59(40-148)113-80(135)57(38-146)109-74(129)48(27-61(88)117)104-77(132)55(36-144)111-78(133)56(37-145)108-72(127)47(25-42-13-6-4-7-14-42)103-69(124)44(17-10-21-94-85(90)91)100-75(130)53(34-142)98-63(119)29-87/h4-9,13-16,41,44-60,66,116,141-148H,10-12,17-40,87H2,1-3H3,(H2,88,117)(H2,89,118)(H,96,122)(H,97,123)(H,98,119)(H,99,120)(H,100,130)(H,101,131)(H,102,128)(H,103,124)(H,104,132)(H,105,136)(H,106,125)(H,107,126)(H,108,127)(H,109,129)(H,110,134)(H,111,133)(H,112,137)(H,113,135)(H,114,121)(H,139,140)(H4,90,91,94)(H4,92,93,95)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1 > <INCHI_KEY> WRICMBZEVBHDEU-QBYCIMDWSA-N > <FORMULA> C86H135N29O25S9 > <MOLECULAR_WEIGHT> 2263.74 > <EXACT_MASS> 2261.767031529 > <JCHEM_ACCEPTOR_COUNT> 32 > <JCHEM_ATOM_COUNT> 284 > <JCHEM_AVERAGE_POLARIZABILITY> 227.35524058658362 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 38 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-{2-[(2R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]acetamido}-3-sulfanylpropanamido]acetamido}-3-methylbutanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanoic acid > <ALOGPS_LOGP> -0.70 > <JCHEM_LOGP> -17.27458069158798 > <ALOGPS_LOGS> -5.16 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 9.365321556498566 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.50293245532251 > <JCHEM_PKA_STRONGEST_BASIC> 12.166236046430297 > <JCHEM_POLAR_SURFACE_AREA> 866.7400000000001 > <JCHEM_REFRACTIVITY> 581.8959000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 69 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.58e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-{2-[(2R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]acetamido}-3-sulfanylpropanamido]acetamido}-3-methylbutanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0085415 (Bass hepcidin)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 -8.138 -39.356 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -7.324 -40.663 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -8.050 -42.022 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -7.377 -43.407 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.487 -44.475 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.845 -43.750 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.575 -42.233 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.643 -41.124 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -12.138 -41.494 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -13.206 -40.384 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -14.701 -40.754 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 -15.768 -39.644 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 -17.263 -40.014 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -18.331 -38.904 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 -19.826 -39.274 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 -20.894 -38.165 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -22.389 -38.534 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 -23.456 -37.425 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 -24.951 -37.795 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -26.019 -36.685 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 -27.514 -37.055 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 -28.582 -35.945 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -30.077 -36.315 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 -31.145 -35.205 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 -32.640 -35.575 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -33.707 -34.466 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 -35.202 -34.835 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 -36.270 -33.726 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -37.765 -34.096 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 -38.833 -32.986 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 -40.328 -33.356 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -41.395 -32.246 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 -42.890 -32.616 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 -43.958 -31.506 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -45.453 -31.876 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 -46.521 -30.767 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 -48.016 -31.136 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -49.084 -30.027 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 -50.579 -30.397 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 -51.646 -29.287 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -51.219 -27.807 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -52.287 -26.698 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -49.724 -27.438 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -53.141 -29.657 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -54.209 -28.547 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -55.704 -28.917 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -56.772 -27.807 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -56.345 -26.328 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -54.850 -25.958 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -53.782 -27.068 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -48.656 -28.547 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -48.443 -32.616 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -47.375 -33.726 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -47.802 -35.205 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 -46.734 -36.315 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 -47.162 -37.795 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 -46.094 -38.904 0.000 0.00 0.00 N+0 HETATM 58 N UNK 0 -48.656 -38.165 0.000 0.00 0.00 N+0 HETATM 59 O UNK 0 -45.880 -33.356 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -43.531 -30.027 0.000 0.00 0.00 C+0 HETATM 61 S UNK 0 -44.599 -28.917 0.000 0.00 0.00 S+0 HETATM 62 O UNK 0 -40.968 -30.767 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -40.755 -34.835 0.000 0.00 0.00 C+0 HETATM 64 S UNK 0 -42.250 -35.205 0.000 0.00 0.00 S+0 HETATM 65 O UNK 0 -38.192 -35.575 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -35.843 -32.246 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -36.911 -31.136 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -34.348 -31.876 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -33.280 -32.986 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -30.504 -37.795 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -28.155 -34.466 0.000 0.00 0.00 C+0 HETATM 72 S UNK 0 -29.223 -33.356 0.000 0.00 0.00 S+0 HETATM 73 O UNK 0 -25.592 -35.205 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -22.816 -40.014 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -20.467 -36.685 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -21.534 -35.575 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -17.904 -37.425 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -17.690 -41.494 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -19.185 -41.863 0.000 0.00 0.00 C+0 HETATM 80 S UNK 0 -19.612 -43.343 0.000 0.00 0.00 S+0 HETATM 81 C UNK 0 -21.107 -43.713 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -15.128 -42.233 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -12.778 -38.904 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -13.846 -37.795 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 -15.341 -38.165 0.000 0.00 0.00 N+0 HETATM 86 O UNK 0 -13.419 -36.315 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -10.216 -39.644 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -5.785 -40.612 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.971 -41.920 0.000 0.00 0.00 C+0 HETATM 90 S UNK 0 -5.697 -43.278 0.000 0.00 0.00 S+0 HETATM 91 N UNK 0 -5.060 -39.254 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 -3.521 -39.203 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.795 -37.844 0.000 0.00 0.00 C+0 HETATM 94 N UNK 0 -1.256 -37.793 0.000 0.00 0.00 N+0 HETATM 95 C UNK 0 -0.531 -36.435 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 1.009 -36.384 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 1.822 -37.691 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 1.097 -39.050 0.000 0.00 0.00 C+0 HETATM 99 N UNK 0 1.911 -40.357 0.000 0.00 0.00 N+0 HETATM 100 O UNK 0 -0.442 -39.101 0.000 0.00 0.00 O+0 HETATM 101 N UNK 0 1.734 -35.026 0.000 0.00 0.00 N+0 HETATM 102 C UNK 0 3.273 -34.975 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 3.999 -33.616 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 3.185 -32.309 0.000 0.00 0.00 C+0 HETATM 105 S UNK 0 1.646 -32.360 0.000 0.00 0.00 S+0 HETATM 106 N UNK 0 5.538 -33.565 0.000 0.00 0.00 N+0 HETATM 107 C UNK 0 6.263 -32.207 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 7.802 -32.156 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 8.616 -33.463 0.000 0.00 0.00 C+0 HETATM 110 S UNK 0 7.891 -34.822 0.000 0.00 0.00 S+0 HETATM 111 N UNK 0 8.528 -30.797 0.000 0.00 0.00 N+0 HETATM 112 C UNK 0 10.067 -30.746 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 10.792 -29.388 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 12.331 -29.337 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 13.057 -27.978 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 12.243 -26.671 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 12.968 -25.312 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 14.508 -25.261 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 15.321 -26.569 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 14.596 -27.927 0.000 0.00 0.00 C+0 HETATM 121 N UNK 0 9.978 -28.080 0.000 0.00 0.00 N+0 HETATM 122 C UNK 0 8.439 -28.131 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 7.626 -26.824 0.000 0.00 0.00 C+0 HETATM 124 N UNK 0 6.086 -26.875 0.000 0.00 0.00 N+0 HETATM 125 C UNK 0 5.273 -25.567 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 3.734 -25.618 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 3.008 -26.977 0.000 0.00 0.00 C+0 HETATM 128 S UNK 0 1.469 -27.028 0.000 0.00 0.00 S+0 HETATM 129 N UNK 0 2.920 -24.311 0.000 0.00 0.00 N+0 HETATM 130 C UNK 0 1.381 -24.362 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 0.567 -23.054 0.000 0.00 0.00 C+0 HETATM 132 N UNK 0 -0.972 -23.105 0.000 0.00 0.00 N+0 HETATM 133 O UNK 0 0.655 -25.720 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 5.998 -24.209 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 8.351 -25.465 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 9.890 -25.414 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 10.616 -24.056 0.000 0.00 0.00 C+0 HETATM 138 N UNK 0 12.155 -24.005 0.000 0.00 0.00 N+0 HETATM 139 C UNK 0 12.880 -22.646 0.000 0.00 0.00 C+0 HETATM 140 N UNK 0 12.066 -21.339 0.000 0.00 0.00 N+0 HETATM 141 N UNK 0 14.419 -22.595 0.000 0.00 0.00 N+0 HETATM 142 O UNK 0 7.714 -29.490 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 10.881 -32.054 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 5.449 -30.899 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 4.087 -36.282 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 -1.344 -35.128 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 -3.609 -36.537 0.000 0.00 0.00 C+0 HETATM 148 S UNK 0 -5.148 -36.588 0.000 0.00 0.00 S+0 HETATM 149 O UNK 0 -2.707 -40.510 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 88 CONECT 3 2 4 7 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 3 8 CONECT 8 7 9 87 CONECT 9 8 10 CONECT 10 9 11 83 CONECT 11 10 12 82 CONECT 12 11 13 CONECT 13 12 14 78 CONECT 14 13 15 77 CONECT 15 14 16 CONECT 16 15 17 75 CONECT 17 16 18 74 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 73 CONECT 21 20 22 CONECT 22 21 23 71 CONECT 23 22 24 70 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 69 CONECT 27 26 28 CONECT 28 27 29 66 CONECT 29 28 30 65 CONECT 30 29 31 CONECT 31 30 32 63 CONECT 32 31 33 62 CONECT 33 32 34 CONECT 34 33 35 60 CONECT 35 34 36 59 CONECT 36 35 37 CONECT 37 36 38 52 CONECT 38 37 39 51 CONECT 39 38 40 CONECT 40 39 41 44 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 40 45 CONECT 45 44 46 50 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 45 CONECT 51 38 CONECT 52 37 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 35 CONECT 60 34 61 CONECT 61 60 CONECT 62 32 CONECT 63 31 64 CONECT 64 63 CONECT 65 29 CONECT 66 28 67 68 CONECT 67 66 CONECT 68 66 CONECT 69 26 CONECT 70 23 CONECT 71 22 72 CONECT 72 71 CONECT 73 20 CONECT 74 17 CONECT 75 16 76 CONECT 76 75 CONECT 77 14 CONECT 78 13 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 CONECT 82 11 CONECT 83 10 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 CONECT 87 8 CONECT 88 2 89 91 CONECT 89 88 90 CONECT 90 89 CONECT 91 88 92 CONECT 92 91 93 149 CONECT 93 92 94 147 CONECT 94 93 95 CONECT 95 94 96 146 CONECT 96 95 97 101 CONECT 97 96 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 CONECT 101 96 102 CONECT 102 101 103 145 CONECT 103 102 104 106 CONECT 104 103 105 CONECT 105 104 CONECT 106 103 107 CONECT 107 106 108 144 CONECT 108 107 109 111 CONECT 109 108 110 CONECT 110 109 CONECT 111 108 112 CONECT 112 111 113 143 CONECT 113 112 114 121 CONECT 114 113 115 CONECT 115 114 116 120 CONECT 116 115 117 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 120 CONECT 120 119 115 CONECT 121 113 122 CONECT 122 121 123 142 CONECT 123 122 124 135 CONECT 124 123 125 CONECT 125 124 126 134 CONECT 126 125 127 129 CONECT 127 126 128 CONECT 128 127 CONECT 129 126 130 CONECT 130 129 131 133 CONECT 131 130 132 CONECT 132 131 CONECT 133 130 CONECT 134 125 CONECT 135 123 136 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 140 141 CONECT 140 139 CONECT 141 139 CONECT 142 122 CONECT 143 112 CONECT 144 107 CONECT 145 102 CONECT 146 95 CONECT 147 93 148 CONECT 148 147 CONECT 149 92 MASTER 0 0 0 0 0 0 0 0 149 0 302 0 END SMILES for NP0085415 (Bass hepcidin)CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O INCHI for NP0085415 (Bass hepcidin)InChI=1S/C86H135N29O25S9/c1-41(2)66(82(137)112-58(39-147)79(134)110-54(35-143)76(131)101-45(18-11-22-95-86(92)93)70(125)106-50(84(139)140)26-43-15-8-5-9-16-43)114-65(121)31-97-68(123)52(33-141)99-64(120)30-96-67(122)51(32-116)107-71(126)46(20-24-149-3)102-73(128)49(28-62(89)118)105-81(136)60-19-12-23-115(60)83(138)59(40-148)113-80(135)57(38-146)109-74(129)48(27-61(88)117)104-77(132)55(36-144)111-78(133)56(37-145)108-72(127)47(25-42-13-6-4-7-14-42)103-69(124)44(17-10-21-94-85(90)91)100-75(130)53(34-142)98-63(119)29-87/h4-9,13-16,41,44-60,66,116,141-148H,10-12,17-40,87H2,1-3H3,(H2,88,117)(H2,89,118)(H,96,122)(H,97,123)(H,98,119)(H,99,120)(H,100,130)(H,101,131)(H,102,128)(H,103,124)(H,104,132)(H,105,136)(H,106,125)(H,107,126)(H,108,127)(H,109,129)(H,110,134)(H,111,133)(H,112,137)(H,113,135)(H,114,121)(H,139,140)(H4,90,91,94)(H4,92,93,95)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1 3D Structure for NP0085415 (Bass hepcidin) | 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Synonyms |
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Chemical Formula | C86H135N29O25S9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2263.7400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2261.76703 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-{2-[(2R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]acetamido}-3-sulfanylpropanamido]acetamido}-3-methylbutanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-{2-[(2R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]acetamido}-3-sulfanylpropanamido]acetamido}-3-methylbutanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C86H135N29O25S9/c1-41(2)66(82(137)112-58(39-147)79(134)110-54(35-143)76(131)101-45(18-11-22-95-86(92)93)70(125)106-50(84(139)140)26-43-15-8-5-9-16-43)114-65(121)31-97-68(123)52(33-141)99-64(120)30-96-67(122)51(32-116)107-71(126)46(20-24-149-3)102-73(128)49(28-62(89)118)105-81(136)60-19-12-23-115(60)83(138)59(40-148)113-80(135)57(38-146)109-74(129)48(27-61(88)117)104-77(132)55(36-144)111-78(133)56(37-145)108-72(127)47(25-42-13-6-4-7-14-42)103-69(124)44(17-10-21-94-85(90)91)100-75(130)53(34-142)98-63(119)29-87/h4-9,13-16,41,44-60,66,116,141-148H,10-12,17-40,87H2,1-3H3,(H2,88,117)(H2,89,118)(H,96,122)(H,97,123)(H,98,119)(H,99,120)(H,100,130)(H,101,131)(H,102,128)(H,103,124)(H,104,132)(H,105,136)(H,106,125)(H,107,126)(H,108,127)(H,109,129)(H,110,134)(H,111,133)(H,112,137)(H,113,135)(H,114,121)(H,139,140)(H4,90,91,94)(H4,92,93,95)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WRICMBZEVBHDEU-QBYCIMDWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00055269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 163183827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |