BioLiP

PDB

BioLiP

PDB CCD ID:

A1BUC

Number of entries in BioLiP:

Chemical formula:

C56 H68 Cl F2 N15 O7

InChI:

InChI=1S/C56H68ClF2N15O7/c1-60-47(75)32-81-46-25-35-23-37(26-45(80-5)49(35)69(4)54(46)78)65-51-42(57)29-63-55(66-51)71-18-11-33(12-19-71)53(77)62-16-7-6-10-48(76)70-20-13-38(14-21-70)74-43-15-22-72(56(79)61-2)31-41(43)52(67-74)73-17-8-9-34-24-39(36-28-64-68(3)30-36)40(50(58)59)27-44(34)73/h23-30,33,38,50H,6-22,31-32H2,1-5H3,(H,60,75)(H,61,79)(H,62,77)(H,63,65,66)

InChIKey:

GWSPREFNOSPUJZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CNC(=O)COC1=Cc2cc(cc(c2N(C1=O)C)OC)Nc3c(cnc(n3)N4CCC(CC4)C(=O)NCCCCC(=O)N5CCC(CC5)n6c7c(c(n6)N8CCCc9c8cc(c(c9)c1cnn(c1)C)C(F)F)CN(CC7)C(=O)NC)Cl
ACDLabs 14.52	CNC(=O)COC1=Cc2cc(cc(OC)c2N(C)C1=O)Nc1nc(ncc1Cl)N1CCC(CC1)C(=O)NCCCCC(=O)N1CCC(CC1)n1nc(c2CN(CCc21)C(=O)NC)N1CCCc2cc(c3cn(C)nc3)c(cc21)C(F)F
CACTVS 3.385	CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4CCC(CC4)C(=O)NCCCCC(=O)N5CCC(CC5)n6nc(N7CCCc8cc(c9cnn(C)c9)c(cc78)C(F)F)c%10CN(CCc6%10)C(=O)NC)cc(OC)c2N(C)C1=O

Name:

1-{1-[5-({1-[5-chloro-4-({8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1,2-dihydroquinolin-6-yl}amino)pyrimidin-2-yl]piperidine-4-carbonyl}amino)pentanoyl]piperidin-4-yl}-3-[(6M)-7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

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).