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BioLiP

PDB CCD ID: 755
Number of entries in BioLiP: 1
Chemical formula: C18 H25 Cl N2 O3
InChI: InChI=1S/C18H25ClN2O3/c1-18(2,3)17(24)21-14-6-4-5-11(14)10-20-15-9-12(19)7-8-13(15)16(22)23/h7-9,11,14,20H,4-6,10H2,1-3H3,(H,21,24)(H,22,23)/t11-,14-/m0/s1
InChIKey: KOHMGERIGIVBEC-FZMZJTMJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(Cl)ccc2C(O)=O
OpenEye OEToolkits 2.0.5CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(ccc2C(=O)O)Cl
OpenEye OEToolkits 2.0.5CC(C)(C)C(=O)NC1CCCC1CNc2cc(ccc2C(=O)O)Cl
CACTVS 3.385CC(C)(C)C(=O)N[CH]1CCC[CH]1CNc2cc(Cl)ccc2C(O)=O
ACDLabs 12.01OC(=O)c2c(NCC1C(CCC1)NC(C(C)(C)C)=O)cc(Cl)cc2
Name:4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid
ChEMBL: CHEMBL4086788
ZINC: ZINC000584905079
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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