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BioLiP

PDB CCD ID: 515
Number of entries in BioLiP: 1
Chemical formula: C40 H37 N3 O10
InChI: InChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)/t32-/m0/s1
InChIKey: URRKGBLRIVECAH-YTTGMZPUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)C(=O)NCCCCCOc4cc5ccccc5cc4C(O)=O
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)C(=O)NCCCCCOc4cc5ccccc5cc4C(O)=O
ACDLabs 10.04O=C(O)c1ccccc1N(C(=O)C(=O)O)c3c2c(cccc2)c(cc3)CC(NC(=O)C)C(=O)NCCCCCOc5c(cc4c(cccc4)c5)C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)C(=O)NCCCCCOc4cc5ccccc5cc4C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)C(=O)NCCCCCOc4cc5ccccc5cc4C(=O)O
Name:3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC ACID;
COMPOUND 23
ChEMBL: CHEMBL1230341
ZINC: ZINC000024633064
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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