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BioLiP

PDB CCD ID: 3VH
Number of entries in BioLiP: 4
Chemical formula: C35 H38 Cl N5 O7
InChI: InChI=1S/C35H38ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,10,12-13,16,21,23-24,26-29H,4,9,11,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1
InChIKey: PORJLWGURWUCLW-QHVDBZGRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@H]6[C@H]5C(=O)N7[C@@H](C=C6)C=C[C@H]7C(=O)O
CACTVS 3.385CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@H]6C=C[C@H]7C=C[C@H](N7C(=O)[C@@H]56)C(O)=O
ACDLabs 12.01O=C(O)C2C=CC1C=CC7C(C(=O)N12)N(C(=O)C4N3C(=O)C6(C=CC3CC4)N(C(=O)C(NC(=O)C)Cc5ccccc5Cl)CCC6)CC7
CACTVS 3.385CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[CH]7C=C[CH](N7C(=O)[CH]56)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4C3=O)C(=O)N5CCC6C5C(=O)N7C(C=C6)C=CC7C(=O)O
Name:(3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid
ZINC: ZINC000263620899
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).
  • 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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