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BioLiP

PDB CCD ID: 0UU
Number of entries in BioLiP: 1
Chemical formula: C28 H34 N4 O3
InChI: InChI=1S/C28H34N4O3/c1-35-27(34)22-11-13-23(14-12-22)32-25-18-20(19-31-16-6-3-7-17-31)10-15-24(25)29-28(32)30-26(33)21-8-4-2-5-9-21/h2,4-5,8-10,15,18,22-23H,3,6-7,11-14,16-17,19H2,1H3,(H,29,30,33)/t22-,23+
InChIKey: NFTRTTWPZBZTLY-ZRZAMGCNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)C5CCC(n2c(nc1ccc(cc12)CN3CCCCC3)NC(=O)c4ccccc4)CC5
OpenEye OEToolkits 1.7.6COC(=O)C1CCC(CC1)n2c3cc(ccc3nc2NC(=O)c4ccccc4)CN5CCCCC5
CACTVS 3.370COC(=O)[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3ccccc3)nc4ccc(CN5CCCCC5)cc24
CACTVS 3.370COC(=O)[CH]1CC[CH](CC1)n2c(NC(=O)c3ccccc3)nc4ccc(CN5CCCCC5)cc24
Name:methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate
ChEMBL: CHEMBL2172323
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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