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BioLiP Library

PDB CCD ID: 7OG
Number of entries in BioLiP: 4
Chemical formula: C22 H21 N5 O
InChI: InChI=1S/C22H21N5O/c1-15-11-20(27-22(25-15)23-14-24-27)19-7-4-10-26(13-19)21(28)18-9-8-16-5-2-3-6-17(16)12-18/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1H3/t19-/m0/s1
InChIKey: TXIOKRWXRUIBEA-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc([CH]2CCCN(C2)C(=O)c3ccc4ccccc4c3)n5ncnc5n1
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)[C@H]3CCCN(C3)C(=O)c4ccc5ccccc5c4
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)C3CCCN(C3)C(=O)c4ccc5ccccc5c4
CACTVS 3.385Cc1cc([C@H]2CCCN(C2)C(=O)c3ccc4ccccc4c3)n5ncnc5n1
ACDLabs 12.01c51ncnn1c(C4CN(C(c3ccc2c(cccc2)c3)=O)CCC4)cc(C)n5
Name:[(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone
ChEMBL: CHEMBL4076035
ZINC: ZINC000584905442
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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