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BioLiP

PDB CCD ID: 901
Number of entries in BioLiP: 1
Chemical formula: C32 H40 N4 O10 S
InChI: InChI=1S/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24-/m0/s1
InChIKey: JYWLVKREVMTEJA-ZEQRLZLVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCc1cc(C[CH](NC(C)=O)C(=O)NCCCCC(=O)N[CH](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(O)=O
CACTVS 3.341CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(O)=O
OpenEye OEToolkits 1.5.0CCc1cc(ccc1N(c2ccccc2C(=O)O)C(=O)C(=O)O)CC(C(=O)NCCCCC(=O)NC(CCSC)C(=O)O)NC(=O)C
OpenEye OEToolkits 1.5.0CCc1cc(ccc1N(c2ccccc2C(=O)O)C(=O)C(=O)O)C[C@@H](C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)NC(=O)C
ACDLabs 10.04O=C(N(c1ccccc1C(=O)O)c2ccc(cc2CC)CC(C(=O)NCCCCC(=O)NC(C(=O)O)CCSC)NC(=O)C)C(=O)O
Name:2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AM INO]-BENZOIC ACID;
COMPOUND 19
ZINC: ZINC000003991177
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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