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BioLiP

PDB CCD ID: VUJ
Number of entries in BioLiP: 3
Chemical formula: C23 H29 N3 O
InChI: InChI=1S/C23H29N3O/c1-18-3-2-4-21(15-18)20-6-8-22(9-7-20)26-13-11-25(12-14-26)17-19-5-10-23(27)24-16-19/h2-6,8,10,15-16,20,22H,7,9,11-14,17H2,1H3,(H,24,27)/t20-,22+/m0/s1
InChIKey: FHCQTFCSGMYNPX-RBBKRZOGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C=CC(NC=4)=O
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CCC(C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cc1cccc(c1)[C@@H]2CC[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4
CACTVS 3.385Cc1cccc(c1)[CH]2CC[CH](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4
Name:5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-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)(download the PDF file).
  • 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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