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BioLiP

PDB CCD ID: YEV
Number of entries in BioLiP: 3
Chemical formula: C30 H33 N5 O3
InChI: InChI=1S/C30H33N5O3/c1-5-6-10-25(34-29(37)17(2)27-18(3)32-24-13-12-20(36)15-21(24)27)28-31-16-26(33-28)22-14-19-9-7-8-11-23(19)35-30(22)38-4/h7-9,11-17,25,32,36H,5-6,10H2,1-4H3,(H,31,33)(H,34,37)/t17-,25+/m1/s1
InChIKey: CZYALTGXIQQGCT-NSYGIPOTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[CH](NC(=O)[CH](C)c1c(C)[nH]c2ccc(O)cc12)c3[nH]c(cn3)c4cc5ccccc5nc4OC
CACTVS 3.385CCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc12)c3[nH]c(cn3)c4cc5ccccc5nc4OC
OpenEye OEToolkits 2.0.7CCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)[C@H](C)c4c([nH]c5c4cc(cc5)O)C
OpenEye OEToolkits 2.0.7CCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C(C)c4c([nH]c5c4cc(cc5)O)C
ACDLabs 12.01C(NC(=O)C(C)c1c(nc2c1cc(O)cc2)C)(CCCC)c3nc(cn3)c4c(nc5c(c4)cccc5)OC
Name:(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide
ChEMBL: CHEMBL4861270
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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