BioLiP

PDB

BioLiP

PDB CCD ID:

A1IFQ

Number of entries in BioLiP:

Chemical formula:

C26 H24 N2 O5

InChI:

InChI=1S/C26H24N2O5/c1-26(2)19-12-11-18(25(32)33)22-23(19)20(13-21(26)31)28(15-5-9-17(30)10-6-15)24(22)27-14-3-7-16(29)8-4-14/h3-12,21,27,29-31H,13H2,1-2H3,(H,32,33)/t21-/m0/s1

InChIKey:

UPILIIDBNLOCIT-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(c2ccc(c3c2c(n(c3Nc4ccc(cc4)O)c5ccc(cc5)O)CC1O)C(=O)O)C
OpenEye OEToolkits 2.0.7	CC1(c2ccc(c3c2c(n(c3Nc4ccc(cc4)O)c5ccc(cc5)O)C[C@@H]1O)C(=O)O)C
CACTVS 3.385	CC1(C)[CH](O)Cc2n(c3ccc(O)cc3)c(Nc4ccc(O)cc4)c5c(ccc1c25)C(O)=O
CACTVS 3.385	CC1(C)[C@@H](O)Cc2n(c3ccc(O)cc3)c(Nc4ccc(O)cc4)c5c(ccc1c25)C(O)=O

Name:

(7~{S})-1-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)amino]-6,6-dimethyl-7-oxidanyl-7,8-dihydrobenzo[cd]indole-3-carboxylic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).