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BioLiP

PDB CCD ID: NV3
Number of entries in BioLiP: 6
Chemical formula: C18 H17 Cl N2 O S
InChI: InChI=1S/C18H17ClN2OS/c1-18(2,3)15(22)10-23-17-20-9-12-5-4-11-6-7-13(19)8-14(11)16(12)21-17/h4-9H,10H2,1-3H3
InChIKey: IRDAWQNLMFUAHZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)CSc1ncc2ccc3ccc(cc3c2n1)Cl
CACTVS 3.385CC(C)(C)C(=O)CSc1ncc2ccc3ccc(Cl)cc3c2n1
ACDLabs 12.01CC(C)(C)C(=O)CSc1nc2c3cc(Cl)ccc3ccc2cn1
Name:1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
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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