BioLiP

PDB

BioLiP

PDB CCD ID:

LOD

Number of entries in BioLiP:

Chemical formula:

C23 H24 Cl N O3

InChI:

InChI=1S/C23H24ClNO3/c24-18-5-6-19-16(10-18)8-9-23(19)13-25(12-15-2-1-3-15)20-11-17(22(26)27)4-7-21(20)28-14-23/h4-7,10-11,15H,1-3,8-9,12-14H2,(H,26,27)/t23-/m0/s1

InChIKey:

YLXRDIJLTBHLLJ-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)O)N(CC3(CCc4c3ccc(c4)Cl)CO2)CC5CCC5
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)O)N(C[C@@]3(CCc4c3ccc(c4)Cl)CO2)CC5CCC5
CACTVS 3.385	OC(=O)c1ccc2OC[C@]3(CCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
CACTVS 3.385	OC(=O)c1ccc2OC[C]3(CCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
ACDLabs 12.01	c5c(Cl)cc4CCC2(COc1ccc(cc1N(C2)CC3CCC3)C(O)=O)c4c5

Name:

(3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid

ChEMBL:

CHEMBL4449176

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).