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BioLiP

PDB CCD ID: GBX
Number of entries in BioLiP: 12
Chemical formula: C30 H27 N3 O9 S
InChI: InChI=1S/C30H27N3O9S/c31-18(30(41)42)8-9-20(34)33-19(29(40)32-11-21(35)36)12-43-28-24-16-7-6-14-3-1-2-13-4-5-15(23(16)22(13)14)10-17(24)25(37)26(38)27(28)39/h1-7,10,18-19,27-28,39H,8-9,11-12,31H2,(H,32,40)(H,33,34)(H,35,36)(H,41,42)/t18-,19-,27-,28-/m0/s1
InChIKey: DUWOHLGCRJLRRU-HVYZTVOGSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c2c1ccc5c4c1c(cc2C(=O)C(=O)C3O)ccc4ccc5
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)[C@@H]([C@H](C(=O)C4=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)C(=O)C(=O)c2cc3ccc4cccc5ccc(c12)c3c45)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C(C(C(=O)C4=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H](O)C(=O)C(=O)c2cc3ccc4cccc5ccc(c12)c3c45)C(=O)NCC(O)=O)C(O)=O
Name:2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8-DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFANYL)-ETHYLCARBAMOYL]-BUTYRIC ACID;
GLUTATHIONE CONJUGATE OF (+)-ANTI-BPDE
ZINC: ZINC000039312053
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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