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BioLiP

PDB CCD ID: K4E
Number of entries in BioLiP: 2
Chemical formula: C22 H25 Cl N4 O3
InChI: InChI=1S/C22H25ClN4O3/c1-30-20-11-6-14(23)12-18(20)24-13-21(28)25-15-7-9-16(10-8-15)27-19-5-3-2-4-17(19)26-22(27)29/h2-6,11-12,15-16,24H,7-10,13H2,1H3,(H,25,28)(H,26,29)/t15-,16-
InChIKey: ACLPRRFIFVCSJV-WKILWMFISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1NCC(=O)NC2CCC(CC2)N3c4ccccc4NC3=O)Cl
CACTVS 3.370COc1ccc(Cl)cc1NCC(=O)N[C@H]2CC[C@@H](CC2)N3C(=O)Nc4ccccc34
CACTVS 3.370COc1ccc(Cl)cc1NCC(=O)N[CH]2CC[CH](CC2)N3C(=O)Nc4ccccc34
ACDLabs 12.01Clc1cc(c(OC)cc1)NCC(=O)NC4CCC(N3c2ccccc2NC3=O)CC4
Name:N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide
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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