BioLiP

PDB

BioLiP

PDB CCD ID:

C4V

Number of entries in BioLiP:

Chemical formula:

C26 H35 N3 O3

InChI:

InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1

InChIKey:

VZYCPKLOYXSKAB-FGZHOGPDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)CC(C)C)[C@H]3C[C@H]3C(=O)O
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)CC(C)C)C3CC3C(=O)O
ACDLabs 12.01	CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O)C3C(C(=O)O)C3)C
CACTVS 3.385	CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)cc2)[CH]3C[CH]3C(O)=O
CACTVS 3.385	CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)cc2)[C@H]3C[C@H]3C(O)=O

Name:

(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid

ChEMBL:

CHEMBL4777480

ZINC:

ZINC000521836543

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).