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BioLiP

PDB CCD ID: 6LT
Number of entries in BioLiP: 1
Chemical formula: C28 H29 F2 N5 O2
InChI: InChI=1S/C28H29F2N5O2/c1-17(2)35-24(14-23(33-35)27(29)30)28(37)32-19-11-12-21(22(13-19)18-7-4-3-5-8-18)26-25(36)10-6-9-20-15-31-16-34(20)26/h3-5,7-8,11-17,25-27,36H,6,9-10H2,1-2H3,(H,32,37)/t25-,26-/m0/s1
InChIKey: ANNKHJQLDMGQFM-UIOOFZCWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2ccc(c(c2)c3ccccc3)[C@H]4[C@H](CCCc5n4cnc5)O
ACDLabs 12.01c21cncn1C(C(CCC2)O)c3c(cc(cc3)NC(=O)c4cc(nn4C(C)C)C(F)F)c5ccccc5
CACTVS 3.385CC(C)n1nc(cc1C(=O)Nc2ccc([CH]3[CH](O)CCCc4cncn34)c(c2)c5ccccc5)C(F)F
OpenEye OEToolkits 2.0.4CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2ccc(c(c2)c3ccccc3)C4C(CCCc5n4cnc5)O
CACTVS 3.385CC(C)n1nc(cc1C(=O)Nc2ccc([C@H]3[C@@H](O)CCCc4cncn34)c(c2)c5ccccc5)C(F)F
Name:3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
ChEMBL: CHEMBL4528101
ZINC: ZINC000584904665
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)(download the PDF file).
  • 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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