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BioLiP

PDB CCD ID: BMS
Number of entries in BioLiP: 2
Chemical formula: C29 H26 N2 O3
InChI: InChI=1S/C29H26N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-12,15-17,23H,13-14H2,1-2H3,(H,31,32)(H,33,34)
InChIKey: WBEIHCAWTAWTBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc5ccccc5nc4)C
ACDLabs 10.04O=C(O)c1ccc(cc1)NC(=O)c2ccc5c(c2)C(c3cc4ccccc4nc3)CCC5(C)C
CACTVS 3.341CC1(C)CC[CH](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O
CACTVS 3.341CC1(C)CC[C@H](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O
Name:4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL-7-CARBONYL)-AMINO]-BENZOIC 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).
  • 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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