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BioLiP

PDB CCD ID: UCR
Number of entries in BioLiP: 0
Chemical formula: C74 H90 F N13 O16
InChI: InChI=1S/C74H90FN13O16/c1-43(2)65-48(26-27-60(92)76-29-12-17-44(3)35-52(90)38-49(75)39-61-78-54(42-102-61)70(97)87-33-16-24-56(87)73(100)104-65)37-50-41-85(83-82-50)31-14-22-53-69(96)86-32-15-23-55(86)71(98)84(5)58(36-46-18-8-6-9-19-46)72(99)88-34-28-51(89)40-57(88)66(93)81-63(47-20-10-7-11-21-47)74(101)103-45(4)62(67(94)79-53)80-68(95)64-59(91)25-13-30-77-64/h6-13,17-21,25-27,30,35,41-43,45,48-49,51-53,55-58,62-63,65,89-91H,14-16,22-24,28-29,31-34,36-40H2,1-5H3,(H,76,92)(H,79,94)(H,80,95)(H,81,93)/b17-12+,27-26+,44-35+/t45-,48+,49-,51-,52-,53-,55+,56-,57+,58+,62+,63+,65-/m1/s1
InChIKey: VRKSHVRYRFYAGE-KRRCSSGUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NCC=CC(C)=CC(O)CC(F)Cc2nc(co2)C(=O)N2CCCC2C(=O)OC(C(C)C)C(C=C1)Cc1cn(nn1)CCCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C2CC(O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1
OpenEye OEToolkits 2.0.7CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(CC3C(=O)NC(C(=O)O1)c4ccccc4)O)Cc5ccccc5)C)CCCn6cc(nn6)CC7C=CC(=O)NCC=CC(=CC(CC(Cc8nc(co8)C(=O)N9CCCC9C(=O)OC7C(C)C)F)O)C)NC(=O)c1c(cccn1)O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC[C@H](C[C@H]3C(=O)N[C@H](C(=O)O1)c4ccccc4)O)Cc5ccccc5)C)CCCn6cc(nn6)C[C@@H]7/C=C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](Cc8nc(co8)C(=O)N9CCC[C@@H]9C(=O)O[C@@H]7C(C)C)F)O)/C)NC(=O)c1c(cccn1)O
CACTVS 3.385CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1Cc4cn(CCC[C@H]5NC(=O)[C@@H](NC(=O)c6ncccc6O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]7C[C@H](O)CCN7C(=O)[C@H](Cc8ccccc8)N(C)C(=O)[C@@H]9CCCN9C5=O)c%10ccccc%10)nn4)n3
CACTVS 3.385CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1Cc4cn(CCC[CH]5NC(=O)[CH](NC(=O)c6ncccc6O)[CH](C)OC(=O)[CH](NC(=O)[CH]7C[CH](O)CCN7C(=O)[CH](Cc8ccccc8)N(C)C(=O)[CH]9CCCN9C5=O)c%10ccccc%10)nn4)n3
Name:N-{(4R,6R,9S,10R,13S,15aS,17R,20R,22S,24aS)-22-benzyl-6-[3-(4-{[(3R,4R,5E,10E,12E,14S,16R,23R,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)propyl]-17-hydroxy-10,23-dimethyl-5,8,12,15,21,24-hexaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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