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BioLiP

PDB CCD ID: 3C8
Number of entries in BioLiP: 3
Chemical formula: C16 H19 N7
InChI: InChI=1S/C16H19N7/c1-10-7-20-22-14(10)11-3-2-6-23(8-11)13-5-4-12-15(21-13)16(17)19-9-18-12/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,22)(H2,17,18,19)/t11-/m0/s1
InChIKey: NUOOXGXOVSCCHC-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c[nH]nc1[C@H]2CCCN(C2)c3ccc4c(n3)c(ncn4)N
CACTVS 3.385Cc1c[nH]nc1[C@H]2CCCN(C2)c3ccc4ncnc(N)c4n3
OpenEye OEToolkits 1.9.2Cc1c[nH]nc1C2CCCN(C2)c3ccc4c(n3)c(ncn4)N
ACDLabs 12.01n1c(c(cn1)C)C4CN(c3nc2c(ncnc2N)cc3)CCC4
CACTVS 3.385Cc1c[nH]nc1[CH]2CCCN(C2)c3ccc4ncnc(N)c4n3
Name:6-[(3S)-3-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine
ZINC: ZINC000217351407
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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