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BioLiP

PDB CCD ID: 91M
Number of entries in BioLiP: 2
Chemical formula: C29 H32 N6 O7 S
InChI: InChI=1S/C29H32N6O7S/c1-16(36)35-12-6-11-24(35)27(38)30-22-13-41-29(40)19-9-4-7-17(18-8-5-10-21-25(18)33-42-32-21)20(19)14-43-15-23(31-26(22)37)28(39)34(2)3/h4-5,7-10,22-24H,6,11-15H2,1-3H3,(H,30,38)(H,31,37)/t22-,23-,24+/m1/s1
InChIKey: OENFEWXUJYIDRB-SMIHKQSGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)[C@H]1CSCc2c(cccc2c3cccc4nonc34)C(=O)OC[C@@H](NC(=O)[C@@H]5CCCN5C(C)=O)C(=O)N1
OpenEye OEToolkits 2.0.7CC(=O)N1CCCC1C(=O)NC2COC(=O)c3cccc(c3CSCC(NC2=O)C(=O)N(C)C)c4cccc5c4non5
OpenEye OEToolkits 2.0.7CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3cccc(c3CSC[C@@H](NC2=O)C(=O)N(C)C)c4cccc5c4non5
CACTVS 3.385CN(C)C(=O)[CH]1CSCc2c(cccc2c3cccc4nonc34)C(=O)OC[CH](NC(=O)[CH]5CCCN5C(C)=O)C(=O)N1
Name:(5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
ChEMBL: CHEMBL5082765
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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