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BioLiP

PDB CCD ID: A58
Number of entries in BioLiP: 2
Chemical formula: C25 H27 N3 O2
InChI: InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+
InChIKey: MEDLHZCDTXWLOC-GSXCWMCISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH]1CC[CH](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2
OpenEye OEToolkits 1.5.0CC1CCC(CC1)NCc2ccc-3c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O
CACTVS 3.341C[C@@H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2
ACDLabs 10.04O=C(O)c5ccc(c2nnc3c1ccc(cc1Cc23)CNC4CCC(C)CC4)cc5
Name:4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
ChEMBL: CHEMBL242737
DrugBank: DB07320
ZINC: ZINC000100035387
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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