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BioLiP

PDB CCD ID: 9IE
Number of entries in BioLiP: 1
Chemical formula: C20 H18 Cl N5 O2
InChI: InChI=1S/C20H18ClN5O2/c1-11-6-8-28-18-17(24-11)13-9-12(3-4-16(13)26(2)20(18)27)25-15-5-7-23-19(21)14(15)10-22/h3-5,7,9,11,24H,6,8H2,1-2H3,(H,23,25)/t11-/m0/s1
InChIKey: BQTQTNBOKMCWAJ-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CCOC2=C(N1)c3cc(ccc3N(C2=O)C)Nc4ccnc(c4C#N)Cl
CACTVS 3.385C[CH]1CCOC2=C(N1)c3cc(Nc4ccnc(Cl)c4C#N)ccc3N(C)C2=O
OpenEye OEToolkits 2.0.7CC1CCOC2=C(N1)c3cc(ccc3N(C2=O)C)Nc4ccnc(c4C#N)Cl
CACTVS 3.385C[C@H]1CCOC2=C(N1)c3cc(Nc4ccnc(Cl)c4C#N)ccc3N(C)C2=O
Name:2-chloranyl-4-[[(2S)-2,7-dimethyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
ChEMBL: CHEMBL5178675
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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