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BioLiP Library

PDB CCD ID: C4V
Number of entries in BioLiP: 4
Chemical formula: C26 H35 N3 O3
InChI: InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1
InChIKey: VZYCPKLOYXSKAB-FGZHOGPDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)CC(C)C)[C@H]3C[C@H]3C(=O)O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)CC(C)C)C3CC3C(=O)O
ACDLabs 12.01CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O)C3C(C(=O)O)C3)C
CACTVS 3.385CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)cc2)[CH]3C[CH]3C(O)=O
CACTVS 3.385CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)cc2)[C@H]3C[C@H]3C(O)=O
Name:(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
ChEMBL: CHEMBL4777480
ZINC: ZINC000521836543
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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