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BioLiP

PDB CCD ID: 2C6
Number of entries in BioLiP: 2
Chemical formula: C25 H25 N5 O3 S
InChI: InChI=1S/C25H25N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,26,31)(H,27,28,32)/t17-,18-
InChIKey: IOMJPRIMVDNEHH-IYARVYRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@H]3CC[C@@H](CC3)c4oc(nn4)c5ccccc5
ACDLabs 12.01O=C4c5ccccc5N=C(SCCC(=O)NC3CCC(c1nnc(o1)c2ccccc2)CC3)N4
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nnc(o2)C3CCC(CC3)NC(=O)CCSC4=Nc5ccccc5C(=O)N4
CACTVS 3.385O=C(CCSC1=Nc2ccccc2C(=O)N1)N[CH]3CC[CH](CC3)c4oc(nn4)c5ccccc5
Name:3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
ChEMBL: CHEMBL3110117
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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