BioLiP

PDB

BioLiP

PDB CCD ID:

K73

Number of entries in BioLiP:

Chemical formula:

C22 H28 N4 O2

InChI:

InChI=1S/C22H28N4O2/c23-14-17-8-10-18(11-9-17)15-25-21(27)20-7-4-12-26(20)22(28)19(24)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-20H,4,7,12-15,23-24H2,(H,25,27)/t19-,20+/m1/s1

InChIKey:

MTUGEKUGFKKRIV-UXHICEINSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)cc1
CACTVS 3.385	NCc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)cc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)CN)N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)CN)N

Name:

(2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide

ChEMBL:

CHEMBL4761989

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).