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BioLiP

PDB CCD ID: KHC
Number of entries in BioLiP: 5
Chemical formula: C17 H16 Cl2 N4 O
InChI: InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)/t10-/m0/s1
InChIKey: OWAWOKKHZNRHGV-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CCNCC4
CACTVS 3.385Cn1c2c(Cl)c(Cl)ccc2c3[C@H](C#N)C4(CCNCC4)NC(=O)c13
OpenEye OEToolkits 2.0.7Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4([C@H]3C#N)CCNCC4
CACTVS 3.385Cn1c2c(Cl)c(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13
Name:(4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
ZINC: ZINC000073197039
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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