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BioLiP

PDB CCD ID: M1L
Number of entries in BioLiP: 1
Chemical formula: C24 H30 N4 O7 S
InChI: InChI=1S/C24H30N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29,33-34H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)/t20-/m0/s1
InChIKey: PHWIDOUZQOKACD-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5CN1CCc2c(cc\3c(c2C1)NC(=O)/C3=N/O[C@@H](CCO)C(=O)O)c4ccc(cc4)S(N(C)C)(O)O
CACTVS 3.385CN1CCc2c(C1)c3NC(=O)C(=NO[CH](CCO)C(O)=O)c3cc2c4ccc(cc4)[S](O)(O)N(C)C
OpenEye OEToolkits 1.7.5CN1CCc2c(cc3c(c2C1)NC(=O)C3=NOC(CCO)C(=O)O)c4ccc(cc4)S(N(C)C)(O)O
ACDLabs 10.04O=C(O)C(O\N=C2/c1cc(c3c(c1NC2=O)CN(CC3)C)c4ccc(cc4)S(O)(O)N(C)C)CCO
CACTVS 3.385CN1CCc2c(C1)c3NC(=O)C(=N/O[C@@H](CCO)C(O)=O)/c3cc2c4ccc(cc4)[S](O)(O)N(C)C
Name:2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SULFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-PYRROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-HYDROXYBUTANOIC ACID;
SPD 502;
NS 1209
ZINC: ZINC000103549152
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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