BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJ4

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3

InChI:

InChI=1S/C9H13N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h7-8H,1-5H2,(H,11,12)/t7-,8-/m0/s1

InChIKey:

MTYFPGDPOCYMJB-YUMQZZPRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N#CCC1=N[CH]2CCCC[CH]2N1
OpenEye OEToolkits 2.0.7	C1CC[C@H]2[C@@H](C1)NC(=N2)CC#N
CACTVS 3.385	N#CCC1=N[C@H]2CCCC[C@H]2N1
ACDLabs 12.01	N#CCC1=NC2CCCCC2N1
OpenEye OEToolkits 2.0.7	C1CCC2C(C1)NC(=N2)CC#N

Name:

[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzimidazol-2-yl]acetonitrile

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).