BioLiP

PDB

BioLiP

PDB CCD ID:

4DH

Number of entries in BioLiP:

Chemical formula:

C21 H19 N5 O3

InChI:

InChI=1S/C21H19N5O3/c1-26-18(11-16(25-26)13-7-3-2-4-8-13)20(27)24-17(21(28)29)12-19-22-14-9-5-6-10-15(14)23-19/h2-11,17H,12H2,1H3,(H,22,23)(H,24,27)(H,28,29)/t17-/m1/s1

InChIKey:

ZNVHZOFBOKBNIL-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H](Cc3[nH]c4ccccc4n3)C(=O)O
OpenEye OEToolkits 1.7.0	Cn1c(cc(n1)c2ccccc2)C(=O)NC(Cc3[nH]c4ccccc4n3)C(=O)O
ACDLabs 11.02	O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4nc3ccccc3n4
CACTVS 3.352	Cn1nc(cc1C(=O)N[CH](Cc2[nH]c3ccccc3n2)C(O)=O)c4ccccc4
CACTVS 3.352	Cn1nc(cc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O)c4ccccc4

Name:

3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine;
(R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-5-phenyl-2H-pyrazole-3-carbonyl)-amino]-propionic acid

ZINC:

ZINC000058638559

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).