BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZ0

Number of entries in BioLiP:

Chemical formula:

C42 H51 N13 O7

InChI:

InChI=1S/C42H51N13O7/c1-6-54-31(19-25(3)49-54)39(58)47-41-45-29-21-27(37(43)56)23-33(60-5)35(29)52(41)12-8-9-13-53-36-30(46-42(53)48-40(59)32-20-26(4)50-55(32)7-2)22-28(38(44)57)24-34(36)62-16-10-11-51-14-17-61-18-15-51/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,43,56)(H2,44,57)(H,45,47,58)(H,46,48,59)/b9-8+

InChIKey:

JGLMVXWAHNTPRF-CMDGGOBGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c(cc(cc5OCCCN6CCOCC6)C(=O)N)nc4NC(=O)c7cc(nn7CC)C)OC)C(=O)N
CACTVS 3.385	CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2C\C=C\Cn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OCCCN7CCOCC7)c46)C(N)=O)C(N)=O
CACTVS 3.385	CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OCCCN7CCOCC7)c46)C(N)=O)C(N)=O
ACDLabs 12.01	Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(cc(OC)c2n1C\C=C\Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(cc(OCCCN3CCOCC3)c21)C(N)=O)C(N)=O
OpenEye OEToolkits 2.0.7	CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cc5OCCCN6CCOCC6)C(=O)N)nc4NC(=O)c7cc(nn7CC)C)OC)C(=O)N

Name:

1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-1,3-benzimidazole-5-carboxamide

ChEMBL:

CHEMBL4438309

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).