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BioLiP

PDB CCD ID: H7K
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N3 O4
InChI: InChI=1S/C23H25N3O4/c1-29-23(28)20-9-8-19(30-20)22-18-11-14-10-13(2-7-17(14)21(18)25-26-22)12-24-15-3-5-16(27)6-4-15/h2,7-10,15-16,24,27H,3-6,11-12H2,1H3,(H,25,26)/t15-,16+
InChIKey: MCIHIBVPUQANQG-IYBDPMFKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4cc(CN[CH]5CC[CH](O)CC5)ccc34
OpenEye OEToolkits 1.7.6COC(=O)c1ccc(o1)c2c3c(n[nH]2)-c4ccc(cc4C3)CNC5CCC(CC5)O
ACDLabs 12.01O=C(OC)c5oc(c1c3c(nn1)c2ccc(cc2C3)CNC4CCC(O)CC4)cc5
CACTVS 3.370COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4cc(CN[C@@H]5CC[C@H](O)CC5)ccc34
Name:methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate
ZINC: ZINC000101805985
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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