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BioLiP

PDB CCD ID: 62G
Number of entries in BioLiP: 1
Chemical formula: C20 H16 Cl N3 O2
InChI: InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1noc2[C@H](CC(N)=O)N=C(c3ccc(Cl)cc3)c4ccccc4c12
OpenEye OEToolkits 2.0.4Cc1c-2c(on1)[C@@H](N=C(c3c2cccc3)c4ccc(cc4)Cl)CC(=O)N
OpenEye OEToolkits 2.0.4Cc1c-2c(on1)C(N=C(c3c2cccc3)c4ccc(cc4)Cl)CC(=O)N
CACTVS 3.385Cc1noc2[CH](CC(N)=O)N=C(c3ccc(Cl)cc3)c4ccccc4c12
ACDLabs 12.01n1c(c2c(o1)C(CC(N)=O)N=C(c3c2cccc3)c4ccc(cc4)Cl)C
Name:CPI-0610;
2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
ChEMBL: CHEMBL4303404
DrugBank: DB17129
ZINC: ZINC000200480149
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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