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BioLiP

PDB CCD ID: 7KV
Number of entries in BioLiP: 1
Chemical formula: C16 H21 N5 O
InChI: InChI=1S/C16H21N5O/c1-2-14(22)20-7-4-11-5-8-21(13(11)9-20)16-12-3-6-17-15(12)18-10-19-16/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,17,18,19)/t11-,13-/m0/s1
InChIKey: ZXWSRKWKYQKIOB-AAEUAGOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CC[CH]2CCN([CH]2C1)c3ncnc4[nH]ccc34
ACDLabs 12.01n2c1ncnc(c1cc2)N3CCC4C3CN(C(=O)CC)CC4
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC2CCN(C2C1)c3c4cc[nH]c4ncn3
CACTVS 3.385CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.6CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3c4cc[nH]c4ncn3
Name:1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
ZINC: ZINC000584905483
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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