BioLiP

PDB

BioLiP

PDB CCD ID:

2B8

Number of entries in BioLiP:

Chemical formula:

C14 H23 N3 O2

InChI:

InChI=1S/C14H23N3O2/c1-2-8-17-10-16-11-9-14(13(18)19,5-3-7-15)6-4-12(11)17/h10H,2-9,15H2,1H3,(H,18,19)/t14-/m1/s1

InChIKey:

DPDWQELEXVLQSO-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCn1cnc2C[C@@](CCCN)(CCc12)C(O)=O
CACTVS 3.385	CCCn1cnc2C[C](CCCN)(CCc12)C(O)=O
OpenEye OEToolkits 1.9.2	CCCn1cnc2c1CCC(C2)(CCCN)C(=O)O
OpenEye OEToolkits 1.9.2	CCCn1cnc2c1CC[C@@](C2)(CCCN)C(=O)O
ACDLabs 12.01	O=C(O)C2(CCc1c(ncn1CCC)C2)CCCN

Name:

(5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid

ChEMBL:

CHEMBL3235132

ZINC:

ZINC000098208124

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).