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BioLiP

PDB CCD ID: IYF
Number of entries in BioLiP: 1
Chemical formula: C20 H22 Cl N5 O
InChI: InChI=1S/C20H22ClN5O/c1-2-14-9-17(27)10-18-15(11-24-19(14)18)12-25-26-20(22)23-8-7-13-3-5-16(21)6-4-13/h3-6,9-12,24,27H,2,7-8H2,1H3,(H3,22,23,26)/b25-12+
InChIKey: NQWXHRRWWPCDAJ-BRJLIKDPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(O)cc2c(c[nH]c12)/C=N/NC(=N)NCCc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7CCc1cc(cc2c1[nH]cc2C=NNC(=N)NCCc3ccc(cc3)Cl)O
CACTVS 3.385CCc1cc(O)cc2c(c[nH]c12)C=NNC(=N)NCCc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCc1ccc(cc1)Cl)/NN=Cc2c[nH]c3c2cc(cc3CC)O
Name:1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1H-indol-3-yl)methylideneamino]guanidine
ChEMBL: CHEMBL4522365
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)(download the PDF file).
  • 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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