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BioLiP

PDB CCD ID: N0V
Number of entries in BioLiP: 1
Chemical formula: C39 H40 N8 O3
InChI: InChI=1S/C39H40N8O3/c1-50-25-39(38(49)43-31-9-10-33-32(22-31)36(45-44-33)30-11-17-40-34(21-30)28-5-6-28)14-20-46(24-39)23-35(48)47-18-12-27(13-19-47)26-3-7-29(8-4-26)37-41-15-2-16-42-37/h2-4,7-12,15-17,21-22,28H,5-6,13-14,18-20,23-25H2,1H3,(H,43,49)(H,44,45)/t39-/m1/s1
InChIKey: FSTCYTJKYVEAES-LDLOPFEMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1CC1c2cc(ccn2)c8c7c(ccc(NC(C3(CN(CC3)CC(N4CC=C(CC4)c5ccc(cc5)c6ncccn6)=O)COC)=O)c7)nn8
OpenEye OEToolkits 2.0.7COCC1(CCN(C1)CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C8CC8
OpenEye OEToolkits 2.0.7COC[C@]1(CCN(C1)CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C8CC8
CACTVS 3.385COC[C]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccnc(c7)C8CC8)c6c5
CACTVS 3.385COC[C@]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccnc(c7)C8CC8)c6c5
Name:(3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide
ChEMBL: CHEMBL3645227
ZINC: ZINC000096174201
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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