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BioLiP

PDB CCD ID: A1IJ8
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl F N6 O
InChI: InChI=1S/C23H22ClFN6O/c1-4-31-21-13-8-19(23(26)27-10-13)32-12(2)17-9-15(25)5-6-16(17)20-14(11-30(3)28-20)7-18(21)22(24)29-31/h5-6,8-12H,4,7H2,1-3H3,(H2,26,27)/t12-/m1/s1
InChIKey: FWZSCAQEBTVTOM-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCn1c-2c(c(n1)Cl)Cc3cn(nc3-c4ccc(cc4C(Oc5cc2cnc5N)C)F)C
CACTVS 3.385CCn1nc(Cl)c2Cc3cn(C)nc3c4ccc(F)cc4[CH](C)Oc5cc(cnc5N)c12
OpenEye OEToolkits 2.0.7CCn1c-2c(c(n1)Cl)Cc3cn(nc3-c4ccc(cc4[C@H](Oc5cc2cnc5N)C)F)C
CACTVS 3.385CCn1nc(Cl)c2Cc3cn(C)nc3c4ccc(F)cc4[C@@H](C)Oc5cc(cnc5N)c12
Name:NVL-655;
(14R)-5-Chloro-7-ethyl-16-fluoro-2,14-dihydro-2,14-dimethyl-7H-8,12-metheno-4H-dipyrazolo[3,4-h:4',3'-k][2,5]benzoxaazacyclotetradecin-11-amine;
7H-8,12-Metheno-4H-dipyrazolo[3,4-h:4',3'-k][2,5]benzoxaazacyclotetradecin- 11-amine, 5-chloro-7-ethyl-16-fluoro-2,14-dihydro- 2,14-dimethyl-, (14R)-
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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