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BioLiP

PDB CCD ID: 5C0
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N4 O2
InChI: InChI=1S/C21H22N4O2/c26-18-4-2-1-3-15(18)19(27)9-10-25-14-7-8-17(25)20-16(11-14)21(23-12-22-20)24-13-5-6-13/h1-4,9-10,12-14,17,26H,5-8,11H2,(H,22,23,24)/b10-9+/t14-,17+/m0/s1
InChIKey: RQOKOKQQGKYASH-FPBOJHQQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccccc1C(=O)\C=C\N2[C@H]3CC[C@@H]2c4ncnc(NC5CC5)c4C3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)C=CN2C3CCC2c4c(c(ncn4)NC5CC5)C3)O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)/C=C/N2[C@H]3CC[C@@H]2c4c(c(ncn4)NC5CC5)C3)O
ACDLabs 12.01c31c(ncnc1NC2CC2)C4CCC(C3)N4[C@H]=CC(=O)c5c(O)cccc5
CACTVS 3.385Oc1ccccc1C(=O)C=CN2[CH]3CC[CH]2c4ncnc(NC5CC5)c4C3
Name:(2E)-3-[(6S,9R)-4-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
ChEMBL: CHEMBL3818070
ZINC: ZINC000584904883
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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