BioLiP

PDB

BioLiP

PDB CCD ID:

L8D

Number of entries in BioLiP:

Chemical formula:

C23 H24 N6 O3

InChI:

InChI=1S/C23H24N6O3/c1-28-18-13-24-20(32-2)12-15(18)8-9-16(23(28)31)25-22(30)21-26-19-11-10-17(29(19)27-21)14-6-4-3-5-7-14/h3-7,12-13,16-17H,8-11H2,1-2H3,(H,25,30)/t16-,17-/m0/s1

InChIKey:

JXFYROJRZJPKTQ-IRXDYDNUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2cnc(cc2CCC(C1=O)NC(=O)c3nc4n(n3)C(CC4)c5ccccc5)OC
CACTVS 3.385	COc1cc2CC[C@H](NC(=O)c3nn4[C@@H](CCc4n3)c5ccccc5)C(=O)N(C)c2cn1
ACDLabs 12.01	c1c2c(cc(OC)n1)CCC(C(N2C)=O)NC(=O)c3nc5n(n3)C(c4ccccc4)CC5
OpenEye OEToolkits 2.0.7	CN1c2cnc(cc2CC[C@@H](C1=O)NC(=O)c3nc4n(n3)[C@@H](CC4)c5ccccc5)OC
CACTVS 3.385	COc1cc2CC[CH](NC(=O)c3nn4[CH](CCc4n3)c5ccccc5)C(=O)N(C)c2cn1

Name:

(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

ChEMBL:

CHEMBL5208359

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).