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BioLiP Library

PDB CCD ID: G67
Number of entries in BioLiP: 1
Chemical formula: C37 H41 N9 O3 S
InChI: InChI=1S/C37H41N9O3S/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1
InChIKey: KPQQGHGDBBJGFA-QNGWXLTQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCC(=CC1)c3ccc(c2nn(C)cn2)cc3)CN4CC(CC4)(SC)C(=O)Nc5cc6c(cc5)nnc6c7cnc(cc7)OC(C)C
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)[C@@]4(CCN(C4)CC(=O)N5CCC(=CC5)c6ccc(cc6)c7ncn(n7)C)SC
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)C4(CCN(C4)CC(=O)N5CCC(=CC5)c6ccc(cc6)c7ncn(n7)C)SC
CACTVS 3.385CS[C]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C)nc7)c6c5
CACTVS 3.385CS[C@]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C)nc7)c6c5
Name:(3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide
ChEMBL: CHEMBL4213970
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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