BioLiP

PDB

BioLiP

PDB CCD ID:

JNH

Number of entries in BioLiP:

Chemical formula:

C20 H25 N3 O

InChI:

InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1

InChIKey:

MUUVLSCVDXKQQV-OALUTQOASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)N3CCC[C@H]3CN)N
CACTVS 3.341	NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccc(cc2)c3ccccc3
CACTVS 3.341	NC[CH]1CCCN1C(=O)[CH](N)Cc2ccc(cc2)c3ccccc3
ACDLabs 10.04	O=C(N1CCCC1CN)C(N)Cc3ccc(c2ccccc2)cc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2ccc(cc2)CC(C(=O)N3CCCC3CN)N

Name:

1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE

DrugBank:

DB08024

ZINC:

ZINC000016051771

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).