BioLiP

PDB

BioLiP

PDB CCD ID:

A1ADQ

Number of entries in BioLiP:

Chemical formula:

C43 H32 Cl F9 N8 O5 S

InChI:

InChI=1S/C43H32ClF9N8O5S/c1-2-67(65,66)58-39-36-29(44)10-11-34(37(36)60(57-39)20-42(48,49)50)61-40(55-31-16-23(8-9-27(31)41(61)64)22-6-7-24(19-62)30(47)15-22)32(14-21-12-25(45)17-26(46)13-21)54-35(63)18-59-33-5-3-4-28(33)38(56-59)43(51,52)53/h6-13,15-17,19,32H,2-5,14,18,20H2,1H3,(H,54,63)(H,57,58)

InChIKey:

AIQQZDCVPIRQSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)Nc1c2c(ccc(c2n(n1)CC(F)(F)F)N3C(=O)c4ccc(cc4N=C3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)(F)F)CCC7)c8ccc(c(c8)F)C=O)Cl
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)Nc1c2c(ccc(c2n(n1)CC(F)(F)F)N3C(=O)c4ccc(cc4N=C3[C@H](Cc5cc(cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)(F)F)CCC7)c8ccc(c(c8)F)C=O)Cl
CACTVS 3.385	CC[S](=O)(=O)Nc1nn(CC(F)(F)F)c2c(ccc(Cl)c12)N3C(=O)c4ccc(cc4N=C3[C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn6nc(c7CCCc67)C(F)(F)F)c8ccc(C=O)c(F)c8
CACTVS 3.385	CC[S](=O)(=O)Nc1nn(CC(F)(F)F)c2c(ccc(Cl)c12)N3C(=O)c4ccc(cc4N=C3[CH](Cc5cc(F)cc(F)c5)NC(=O)Cn6nc(c7CCCc67)C(F)(F)F)c8ccc(C=O)c(F)c8
ACDLabs 12.01	CCS(=O)(=O)Nc1nn(CC(F)(F)F)c2c1c(Cl)ccc2N1C(=O)c2ccc(cc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2CCCc21)C(F)(F)F)c1ccc(C=O)c(F)c1

Name:

N-[(1S)-1-[(3P,7M)-3-{4-chloro-3-[(ethanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-7-(3-fluoro-4-formylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide

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).