BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZJ

Number of entries in BioLiP:

Chemical formula:

C34 H36 Cl2 N8 O4

InChI:

InChI=1S/C34H36Cl2N8O4/c1-47-33-27(15-37-13-19-9-11-29(45)41-19)39-17-25(43-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-18-40-28(34(44-26)48-2)16-38-14-20-10-12-30(46)42-20/h3-8,17-20,37-38H,9-16H2,1-2H3,(H,41,45)(H,42,46)/t19-,20-/m0/s1

InChIKey:

OIIOPWHTJZYKIL-PMACEKPBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1nc(cnc1CNC[C@@H]2CCC(=O)N2)c3cccc(c3Cl)c4cccc(c4Cl)c5cnc(CNC[C@@H]6CCC(=O)N6)c(OC)n5
OpenEye OEToolkits 2.0.7	COc1c(ncc(n1)c2cccc(c2Cl)c3cccc(c3Cl)c4cnc(c(n4)OC)CNCC5CCC(=O)N5)CNCC6CCC(=O)N6
OpenEye OEToolkits 2.0.7	COc1c(ncc(n1)c2cccc(c2Cl)c3cccc(c3Cl)c4cnc(c(n4)OC)CNC[C@@H]5CCC(=O)N5)CNC[C@@H]6CCC(=O)N6
CACTVS 3.385	COc1nc(cnc1CNC[CH]2CCC(=O)N2)c3cccc(c3Cl)c4cccc(c4Cl)c5cnc(CNC[CH]6CCC(=O)N6)c(OC)n5

Name:

(5~{S})-5-[[[5-[2-chloranyl-3-[2-chloranyl-3-[6-methoxy-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

ChEMBL:

CHEMBL5095237

DrugBank:

DB21520

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).