BioLiP

PDB

BioLiP

PDB CCD ID:

A58

Number of entries in BioLiP:

Chemical formula:

C25 H27 N3 O2

InChI:

InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+

InChIKey:

MEDLHZCDTXWLOC-GSXCWMCISA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH]1CC[CH](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2
OpenEye OEToolkits 1.5.0	CC1CCC(CC1)NCc2ccc-3c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O
CACTVS 3.341	C[C@@H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2
ACDLabs 10.04	O=C(O)c5ccc(c2nnc3c1ccc(cc1Cc23)CNC4CCC(C)CC4)cc5

Name:

4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID

ChEMBL:

CHEMBL242737

DrugBank:

DB07320

ZINC:

ZINC000100035387

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).