BioLiP

PDB

BioLiP

PDB CCD ID:

22Y

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl N4 O2

InChI:

InChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1

InChIKey:

NKUNTWSMUIPKSU-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(c1ccccc1)Nc2c(ncc(n2)c3cc(ccc3Cl)C(=O)O)N
OpenEye OEToolkits 1.7.6	C[C@H](c1ccccc1)Nc2c(ncc(n2)c3cc(ccc3Cl)C(=O)O)N
CACTVS 3.385	C[C@@H](Nc1nc(cnc1N)c2cc(ccc2Cl)C(O)=O)c3ccccc3
ACDLabs 12.01	O=C(O)c3cc(c2nc(NC(c1ccccc1)C)c(nc2)N)c(Cl)cc3
CACTVS 3.385	C[CH](Nc1nc(cnc1N)c2cc(ccc2Cl)C(O)=O)c3ccccc3

Name:

3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4-chlorobenzoic acid

ChEMBL:

CHEMBL2430735

ZINC:

ZINC000095920567

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).