BioLiP

PDB

BioLiP

PDB CCD ID:

AHQ

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O8

InChI:

InChI=1S/C14H14N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h3,5-6,15-18H,1-2H2,(H,19,20)(H,21,22)(H,23,24)/t3-,5-,6+/m1/s1

InChIKey:

AEQJGIAJKMGQCZ-PUFIMZNGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1c2c(c3c(c(c2O)O)NC(CC3C(=O)O)C(=O)O)NC1C(=O)O
CACTVS 3.341	OC(=O)[C@H]1C[C@@H](C(O)=O)c2c(N1)c(O)c(O)c3C[C@H](Nc23)C(O)=O
CACTVS 3.341	OC(=O)[CH]1C[CH](C(O)=O)c2c(N1)c(O)c(O)c3C[CH](Nc23)C(O)=O
ACDLabs 10.04	O=C(O)C3Nc1c(c(O)c(O)c2c1C(C(=O)O)CC(C(=O)O)N2)C3
OpenEye OEToolkits 1.5.0	C1c2c(c3c(c(c2O)O)N[C@H](C[C@H]3C(=O)O)C(=O)O)N[C@@H]1C(=O)O

Name:

(2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

ZINC:

ZINC000058626940

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).