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BioLiP

PDB CCD ID: J6U
Number of entries in BioLiP: 20
Chemical formula: C38 H37 F2 N7 O8 S2
InChI: InChI=1S/C38H37F2N7O8S2/c39-26-19-25(20-27(40)22-26)21-34(42-35(48)23-44-13-14-46(24-36(44)49)57(53,54)30-9-5-28(41)6-10-30)37-43-33-4-2-1-3-32(33)38(50)47(37)29-7-11-31(12-8-29)56(51,52)45-15-17-55-18-16-45/h1-12,19-20,22,34H,13-18,21,23-24,41H2,(H,42,48)
InChIKey: BUHXAJCVTIHGIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C(=N2)[C@H](Cc3cc(cc(c3)F)F)NC(=O)CN4CCN(CC4=O)S(=O)(=O)c5ccc(cc5)N)c6ccc(cc6)S(=O)(=O)N7CCOCC7
CACTVS 3.385Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC(=O)N[CH](Cc3cc(F)cc(F)c3)C4=Nc5ccccc5C(=O)N4c6ccc(cc6)[S](=O)(=O)N7CCOCC7)C(=O)C2
CACTVS 3.385Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C4=Nc5ccccc5C(=O)N4c6ccc(cc6)[S](=O)(=O)N7CCOCC7)C(=O)C2
ACDLabs 12.01O=S(=O)(N1CCOCC1)c1ccc(cc1)N1C(=Nc2ccccc2C1=O)C(Cc1cc(F)cc(F)c1)NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(N)cc1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C(=N2)C(Cc3cc(cc(c3)F)F)NC(=O)CN4CCN(CC4=O)S(=O)(=O)c5ccc(cc5)N)c6ccc(cc6)S(=O)(=O)N7CCOCC7
Name:2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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