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BioLiP

PDB CCD ID: JVO
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl N4 O2
InChI: InChI=1S/C21H23ClN4O2/c1-14(2)26-20-11-16(22)5-8-19(20)25-21(26)24-12-17(27)13-28-18-6-3-15(4-7-18)9-10-23/h3-8,11,14,17,27H,9,12-13H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKey: SYDWHCIVWIRKCC-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)n1c2cc(ccc2nc1NCC(COc3ccc(cc3)CC#N)O)Cl
OpenEye OEToolkits 2.0.7CC(C)n1c2cc(ccc2nc1NC[C@@H](COc3ccc(cc3)CC#N)O)Cl
CACTVS 3.385CC(C)n1c(NC[CH](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13
CACTVS 3.385CC(C)n1c(NC[C@H](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13
Name:2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile
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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