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BioLiP

PDB CCD ID: 61I
Number of entries in BioLiP: 2
Chemical formula: C22 H21 Cl F N3 O2
InChI: InChI=1S/C22H21ClFN3O2/c23-22-17-6-13(5-15(17)3-4-25-22)10-27-11-14(12-27)9-26-19-8-21(28)29-20-2-1-16(24)7-18(19)20/h1-4,7-8,13-14,26H,5-6,9-12H2
InChIKey: HCXCXUYRFPJWRR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)C(=CC(=O)O2)NCC3CN(C3)CC4Cc5ccnc(c5C4)Cl
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)C(=CC(=O)O2)NCC3CN(C3)C[C@@H]4Cc5ccnc(c5C4)Cl
CACTVS 3.385Fc1ccc2OC(=O)C=C(NCC3CN(C3)C[CH]4Cc5ccnc(Cl)c5C4)c2c1
ACDLabs 12.01Clc1nccc2CC(Cc21)CN1CC(C1)CNC1=CC(=O)Oc2ccc(F)cc21
CACTVS 3.385Fc1ccc2OC(=O)C=C(NCC3CN(C3)C[C@@H]4Cc5ccnc(Cl)c5C4)c2c1
Name:4-{[(1-{[(6R)-1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methyl}azetidin-3-yl)methyl]amino}-6-fluoro-2H-1-benzopyran-2-one
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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