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BioLiP

PDB CCD ID: BSI
Number of entries in BioLiP: 2
Chemical formula: C22 H19 N O4 S
InChI: InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1
InChIKey: BNVMUDXGABBWGP-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3Cc4ccccc4CC3C(=O)O
CACTVS 3.341OC(=O)[CH]1Cc2ccccc2CN1[S](=O)(=O)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)S(=O)(=O)[N@@]3Cc4ccccc4C[C@@H]3C(=O)O
CACTVS 3.341OC(=O)[C@H]1Cc2ccccc2CN1[S](=O)(=O)c3ccc(cc3)c4ccccc4
ACDLabs 10.04O=S(=O)(c2ccc(c1ccccc1)cc2)N4C(C(=O)O)Cc3c(cccc3)C4
Name:2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
DrugBank: DB03207
ZINC: ZINC000003872815
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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