BioLiP

PDB

BioLiP

PDB CCD ID:

7U9

Number of entries in BioLiP:

Chemical formula:

C13 H15 N5 O2

InChI:

InChI=1S/C13H15N5O2/c14-7-4-5-18(6-7)13(20)12-16-9-3-1-2-8(11(15)19)10(9)17-12/h1-3,7H,4-6,14H2,(H2,15,19)(H,16,17)/t7-/m1/s1

InChIKey:

WHEDMAICUFWICE-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2
OpenEye OEToolkits 2.0.6	c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCC(C3)N)C(=O)N
OpenEye OEToolkits 2.0.6	c1cc(c2c(c1)[nH]c(n2)C(=O)N3CC[C@H](C3)N)C(=O)N
CACTVS 3.385	N[C@@H]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2

Name:

2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide

ZINC:

ZINC000584905462

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).