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BioLiP

PDB CCD ID: 989
Number of entries in BioLiP: 1
Chemical formula: C29 H31 N3 O7
InChI: InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1
InChIKey: UESXELNYBIOROE-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCNC(=O)C(Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)C
CACTVS 3.341CCCCCNC(=O)[CH](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O
CACTVS 3.341CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O
OpenEye OEToolkits 1.5.0CCCCCNC(=O)[C@H](Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)C
ACDLabs 10.04O=C(N(c2c1ccccc1c(cc2)CC(C(=O)NCCCCC)NC(=O)C)c3ccccc3C(=O)O)C(=O)O
Name:2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID;
COMPOUND 12;
N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE
ChEMBL: CHEMBL1230658
DrugBank: DB01820
ZINC: ZINC000014880083
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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