BioLiP

PDB

BioLiP

PDB CCD ID:

A1I4X

Number of entries in BioLiP:

Chemical formula:

C30 H41 N5 O4

InChI:

InChI=1S/C30H41N5O4/c1-32-29(37)25(16-20-12-14-33-15-13-20)34-30(38)26-17-22(21-8-4-3-5-9-21)19-35(26)28(36)18-24(31)23-10-6-7-11-27(23)39-2/h6-7,10-15,21-22,24-26H,3-5,8-9,16-19,31H2,1-2H3,(H,32,37)(H,34,38)/t22-,24+,25+,26+/m1/s1

InChIKey:

ZDWZDLUIZUBTKV-DNZIZEQUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@H](N)c3ccccc3OC)C4CCCCC4
CACTVS 3.385	CNC(=O)[CH](Cc1ccncc1)NC(=O)[CH]2C[CH](CN2C(=O)C[CH](N)c3ccccc3OC)C4CCCCC4
OpenEye OEToolkits 2.0.7	CNC(=O)C(Cc1ccncc1)NC(=O)C2CC(CN2C(=O)CC(c3ccccc3OC)N)C4CCCCC4
OpenEye OEToolkits 2.0.7	CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@@H](c3ccccc3OC)N)C4CCCCC4

Name:

(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-4-cyclohexyl-~{N}-[(2~{S})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-2-carboxamide

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).