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BioLiP

PDB CCD ID: A1ICU
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N3 O3
InChI: InChI=1S/C27H31N3O3/c31-25(22-11-5-4-10-21(22)20-8-2-1-3-9-20)29-16-14-27(33,15-17-29)18-30-19-28-24-13-7-6-12-23(24)26(30)32/h1-3,6-9,12-13,19,21-22,33H,4-5,10-11,14-18H2/t21-,22+/m0/s1
InChIKey: FPRPKRNRTCFBRF-FCHUYYIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCCCC2C(=O)N3CCC(CC3)(CN4C=Nc5ccccc5C4=O)O
CACTVS 3.385OC1(CCN(CC1)C(=O)[CH]2CCCC[CH]2c3ccccc3)CN4C=Nc5ccccc5C4=O
CACTVS 3.385OC1(CCN(CC1)C(=O)[C@@H]2CCCC[C@H]2c3ccccc3)CN4C=Nc5ccccc5C4=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2CCCC[C@H]2C(=O)N3CCC(CC3)(CN4C=Nc5ccccc5C4=O)O
Name:3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-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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