SEQ2FUN

BioLiP

PDB CCD ID: A1EIK
Number of entries in BioLiP: 4
Chemical formula: C21 H26 N6 O3
InChI: InChI=1S/C21H26N6O3/c1-13-12-29-7-6-26(13)19-8-17(21(28)9-14-2-3-15(10-21)30-14)16-11-23-27(20(16)24-19)18-4-5-22-25-18/h4-5,8,11,13-15,28H,2-3,6-7,9-10,12H2,1H3,(H,22,25)/t13-,14-,15+,21+/m1/s1
InChIKey: YIHHYCIYAIVQKX-MBIULKOWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2cc(c3cnn(c3n2)c4cc[nH]n4)C5(C[C@H]6CC[C@@H](C5)O6)O
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(c3cnn(c3n2)c4cc[nH]n4)C5(CC6CCC(C5)O6)O
CACTVS 3.385C[C@@H]1COCCN1c2cc(c3cnn(c4cc[nH]n4)c3n2)[C@@]5(O)C[C@@H]6CC[C@H](C5)O6
CACTVS 3.385C[CH]1COCCN1c2cc(c3cnn(c4cc[nH]n4)c3n2)[C]5(O)C[CH]6CC[CH](C5)O6
Name:Camonsertib;
RP-3500
ChEMBL: CHEMBL5095260
DrugBank: DB18888
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).