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BioLiP

PDB CCD ID: NXZ
Number of entries in BioLiP: 2
Chemical formula: C19 H23 N5 O
InChI: InChI=1S/C19H23N5O/c20-15-11-23(12-17(15)24-9-5-4-8-19(24)25)18-10-16(21-13-22-18)14-6-2-1-3-7-14/h1-3,6-7,10,13,15,17H,4-5,8-9,11-12,20H2/t15-,17-/m0/s1
InChIKey: FHAABBQZMYZFKY-RDJZCZTQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH]1CN(C[CH]1N2CCCCC2=O)c3cc(ncn3)c4ccccc4
ACDLabs 12.01O=C4N(C3CN(c2ncnc(c1ccccc1)c2)CC3N)CCCC4
CACTVS 3.370N[C@H]1CN(C[C@@H]1N2CCCCC2=O)c3cc(ncn3)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2cc(ncn2)N3CC(C(C3)N4CCCCC4=O)N
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2cc(ncn2)N3C[C@@H]([C@H](C3)N4CCCCC4=O)N
Name:1-[(3S,4S)-4-amino-1-(6-phenylpyrimidin-4-yl)pyrrolidin-3-yl]piperidin-2-one
ZINC: ZINC000095920847
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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