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BioLiP

PDB CCD ID: 055
Number of entries in BioLiP: 4
Chemical formula: C27 H22 Cl N3 O4
InChI: InChI=1S/C27H22ClN3O4/c1-16-8-7-13-21(28)23(16)31-27(35)29-22-15-19-12-6-5-11-18(19)14-20(22)25(32)30-24(26(33)34)17-9-3-2-4-10-17/h2-15,24H,1H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1
InChIKey: KRIVDSIBMDCVLL-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cccc(Cl)c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[CH](C(O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1cccc(c1NC(=O)Nc2cc3ccccc3cc2C(=O)NC(c4ccccc4)C(=O)O)Cl
OpenEye OEToolkits 1.5.0Cc1cccc(c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](c4ccccc4)C(=O)O)Cl
ACDLabs 10.04Clc4cccc(c4NC(=O)Nc3cc1ccccc1cc3C(=O)NC(c2ccccc2)C(=O)O)C
CACTVS 3.341Cc1cccc(Cl)c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(O)=O)c4ccccc4
Name:(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
ZINC: ZINC000058660719
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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