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BioLiP

PDB CCD ID: DKP
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl N2 O3
InChI: InChI=1S/C18H17ClN2O3/c1-2-9-24-17(11-5-3-4-6-13(11)19)15-10-14-16(21-15)12(18(22)23)7-8-20-14/h3-8,10,17,21H,2,9H2,1H3,(H,22,23)/t17-/m1/s1
InChIKey: NXCXDWJNFKFGCO-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3cccc(C(c1nc2c(c1)nccc2C(=O)O)OCCC)c3Cl
OpenEye OEToolkits 2.0.6CCCOC(c1ccccc1Cl)c2cc3c([nH]2)c(ccn3)C(=O)O
OpenEye OEToolkits 2.0.6CCCO[C@H](c1ccccc1Cl)c2cc3c([nH]2)c(ccn3)C(=O)O
CACTVS 3.385CCCO[CH](c1[nH]c2c(c1)nccc2C(O)=O)c3ccccc3Cl
CACTVS 3.385CCCO[C@@H](c1[nH]c2c(c1)nccc2C(O)=O)c3ccccc3Cl
Name:2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
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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