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BioLiP

PDB CCD ID: 1RR
Number of entries in BioLiP: 3
Chemical formula: C38 H47 N5 O7
InChI: InChI=1S/C38H47N5O7/c1-9-23-20-38(23,34(46)47)41-32(44)29-18-25(21-43(29)33(45)31(36(2,3)4)40-35(48)42-37(5,6)7)50-30-19-27(22-13-11-10-12-14-22)39-28-17-24(49-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,41,44)(H,46,47)(H2,40,42,48)/t23-,25-,29+,31-,38-/m1/s1
InChIKey: YRUPMLSBJQBAAC-LSSONSMQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)NC(C)(C)C
CACTVS 3.370COc1ccc2c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C]4(C[CH]4C=C)C(O)=O)cc(nc2c1)c5ccccc5
ACDLabs 12.01O=C(N5C(C(=O)NC1(C(=O)O)CC1/C=C)CC(Oc3c4ccc(OC)cc4nc(c2ccccc2)c3)C5)C(NC(=O)NC(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)O)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)NC(C)(C)C
CACTVS 3.370COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(O)=O)cc(nc2c1)c5ccccc5
Name:N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
ChEMBL: CHEMBL375800
ZINC: ZINC000028638422
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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