SEQ2FUN

BioLiP

PDB CCD ID: QOF
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N3 O4
InChI: InChI=1S/C20H21N3O4/c24-16-3-1-2-13-14(16)8-15(20(26)27)18(13)23-19(25)12-6-7-17(22-10-12)21-9-11-4-5-11/h1-3,6-7,10-11,15,18,24H,4-5,8-9H2,(H,21,22)(H,23,25)(H,26,27)/t15-,18+/m0/s1
InChIKey: NMUBYVYZKDCGHF-MAUKXSAKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc(NCC2CC2)cc1
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(nc3)NCC4CC4)C(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NCC4CC4)C(=O)O
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NCC4CC4)nc3
CACTVS 3.385OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NCC4CC4)nc3
Name:(1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
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).