BioLiP

PDB

BioLiP

PDB CCD ID:

GHV

Number of entries in BioLiP:

Chemical formula:

C27 H34 N4 O4

InChI:

InChI=1S/C27H34N4O4/c1-31(2)23-11-8-19(9-12-23)10-13-25(33)30-24(16-20-6-4-3-5-7-20)27(35)29-22(18-32)17-21-14-15-28-26(21)34/h3-13,21-22,24,32H,14-18H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/b13-10+/t21-,22-,24-/m0/s1

InChIKey:

MMLGNYLPTJZWEN-XNUWVNOVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1ccc(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)cc1
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(cc1)C=CC(=O)NC(Cc2ccccc2)C(=O)NC(CC3CCNC3=O)CO
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(cc1)/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO
CACTVS 3.385	CN(C)c1ccc(C=CC(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O)cc1

Name:

(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide

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).