BioLiP

PDB

BioLiP

PDB CCD ID:

A1H1H

Number of entries in BioLiP:

Chemical formula:

C23 H24 N4 O4

InChI:

InChI=1S/C23H24N4O4/c1-13-16-6-4-5-7-18(16)31-19(13)12-27(3)20(28)9-8-15-10-17-22(24-11-15)26-23(30)21(29)14(2)25-17/h4-11,14,21,25,29H,12H2,1-3H3,(H,24,26,30)/b9-8+/t14-,21+/m1/s1

InChIKey:

YEFHSSWFLULRED-UGZSOSCUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1Nc2cc(\C=C\C(=O)N(C)Cc3oc4ccccc4c3C)cnc2NC(=O)[C@H]1O
OpenEye OEToolkits 2.0.7	Cc1c2ccccc2oc1CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)C(C(N4)C)O
OpenEye OEToolkits 2.0.7	Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)[C@H]([C@H](N4)C)O
CACTVS 3.385	C[CH]1Nc2cc(C=CC(=O)N(C)Cc3oc4ccccc4c3C)cnc2NC(=O)[CH]1O

Name:

(~{E})-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2~{R},3~{S})-2-methyl-3-oxidanyl-4-oxidanylidene-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enamide;
GW409544

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).