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BioLiP

PDB CCD ID: 59D
Number of entries in BioLiP: 2
Chemical formula: C28 H28 F N5 O3
InChI: InChI=1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/m1/s1
InChIKey: IVFDDVKCCBDPQZ-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CN(Cc2c1n(nc2C(=O)Nc3cccc(c3)C(C)O)Cc4ccc(cc4)F)C(=O)c5ccc[nH]5
ACDLabs 12.01n1c(ccc1)C(N2CC(c5c(C2)c(C(Nc3cccc(C(C)O)c3)=O)nn5Cc4ccc(cc4)F)C)=O
CACTVS 3.385C[CH](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c4[CH](C)CN(Cc24)C(=O)c5[nH]ccc5)c1
OpenEye OEToolkits 1.9.2C[C@@H]1CN(Cc2c1n(nc2C(=O)Nc3cccc(c3)[C@H](C)O)Cc4ccc(cc4)F)C(=O)c5ccc[nH]5
CACTVS 3.385C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c4[C@H](C)CN(Cc24)C(=O)c5[nH]ccc5)c1
Name:(7R)-1-(4-fluorobenzyl)-N-{3-[(1S)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
ChEMBL: CHEMBL4215717
ZINC: ZINC000263620574
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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