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BioLiP

PDB CCD ID: VQT
Number of entries in BioLiP: 1
Chemical formula: C29 H29 Cl F3 N7 O S
InChI: InChI=1S/C29H29ClF3N7OS/c30-19-8-18-23(22(33)21(19)17-4-5-20(32)25-24(17)36-27(34)42-25)37-28(38-26(18)39-11-15-2-3-16(12-39)35-15)41-13-29-6-1-7-40(29)10-14(31)9-29/h4-5,8,14-16,35H,1-3,6-7,9-13H2,(H2,34,36)/t14-,15-,16+,29+/m1/s1
InChIKey: SDXLEIDIYQSYQN-VKUCFUFASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1sc2c(F)ccc(c2n1)c3c(Cl)cc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C7)N8
CACTVS 3.385Nc1sc2c(F)ccc(c2n1)c3c(Cl)cc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8
ACDLabs 12.01FC1CC2(CCCN2C1)COc1nc2c(F)c(c3ccc(F)c4sc(N)nc34)c(Cl)cc2c(n1)N1CC2CCC(N2)C1
OpenEye OEToolkits 2.0.7c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)Cl)nc(s2)N)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)Cl)nc(s2)N)F
Name:(4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
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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