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BioLiP

PDB CCD ID: V9S
Number of entries in BioLiP: 3
Chemical formula: C35 H31 N5 O4 S
InChI: InChI=1S/C35H31N5O4S/c41-33(36-21-24-10-5-2-6-11-24)30-22-45-35(38-30)40-39-29-13-7-12-25-14-15-26(20-27(25)29)28-16-17-31(32(37-28)34(42)43)44-19-18-23-8-3-1-4-9-23/h1-6,8-11,14-17,20,22H,7,12-13,18-19,21H2,(H,36,41)(H,38,40)(H,42,43)/b39-29+
InChIKey: LPGFMHLHQPZQLK-YWIBTEMISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=N/Nc5scc(n5)C(=O)NCc6ccccc6)\c4c3
ACDLabs 12.01s5c(N/N=C4/c3c(ccc(c1ccc(c(C(O)=O)n1)OCCc2ccccc2)c3)CCC4)nc(c5)C(NCc6ccccc6)=O
CACTVS 3.385OC(=O)c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=NNc5scc(n5)C(=O)NCc6ccccc6)c4c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCOc2ccc(nc2C(=O)O)c3ccc4c(c3)/C(=N/Nc5nc(cs5)C(=O)NCc6ccccc6)/CCC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCOc2ccc(nc2C(=O)O)c3ccc4c(c3)C(=NNc5nc(cs5)C(=O)NCc6ccccc6)CCC4
Name:6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid
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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