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BioLiP

PDB CCD ID: KHE
Number of entries in BioLiP: 2
Chemical formula: C28 H29 F N6 O2
InChI: InChI=1S/C28H29FN6O2/c29-24-18-34(16-19-6-8-21(9-7-19)20-4-2-1-3-5-20)15-13-28(24,12-14-30)35-17-23(25(31)36)26(33-35)32-27(37)22-10-11-22/h1-9,17,22,24H,10-13,15-16,18H2,(H2,31,36)(H,32,33,37)/t24-,28+/m1/s1
InChIKey: MQWQEBHHQHORKK-YWEHKCAJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)CN3CCC(C(C3)F)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N
CACTVS 3.385NC(=O)c1cn(nc1NC(=O)C2CC2)[C@]3(CCN(C[C@H]3F)Cc4ccc(cc4)c5ccccc5)CC#N
CACTVS 3.385NC(=O)c1cn(nc1NC(=O)C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(cc4)c5ccccc5)CC#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)CN3CC[C@]([C@@H](C3)F)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N
Name:1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
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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