BioLiP

PDB

BioLiP

PDB CCD ID:

A1D5C

Number of entries in BioLiP:

Chemical formula:

C22 H20 N4 O3

InChI:

InChI=1S/C22H20N4O3/c1-13(27)26-8-7-15(11-26)29-20-4-2-3-18-21(20)16(22(28)25-18)9-14-5-6-17-19(10-14)24-12-23-17/h2-6,9-10,12,15H,7-8,11H2,1H3,(H,23,24)(H,25,28)/b16-9-/t15-/m1/s1

InChIKey:

VSPYYDBQSOJOEX-AVIKPIRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CC[C@H](C1)Oc2cccc3c2/C(=C/c4ccc5c(c4)nc[nH]5)/C(=O)N3
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC(C1)Oc2cccc3c2C(=Cc4ccc5c(c4)nc[nH]5)C(=O)N3
CACTVS 3.385	CC(=O)N1CC[CH](C1)Oc2cccc3NC(=O)C(=Cc4ccc5[nH]cnc5c4)c23
CACTVS 3.385	CC(=O)N1CC[C@H](C1)Oc2cccc3NC(=O)C(=C/c4ccc5[nH]cnc5c4)\c23

Name:

(3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-[(3~{R})-1-ethanoylpyrrolidin-3-yl]oxy-1~{H}-indol-2-one

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).