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BioLiP

PDB CCD ID: A46
Number of entries in BioLiP: 4
Chemical formula: C17 H15 Cl N2 O3
InChI: InChI=1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1
InChIKey: SHCHFGSUYJUEBR-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[C@H](O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2)cc1
CACTVS 3.341OC[CH](O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H](CO)O)NC(=O)c2cc3cc(ccc3[nH]2)Cl
ACDLabs 10.04Clc1cc2c(cc1)nc(c2)C(=O)Nc3ccc(cc3)C(O)CO
OpenEye OEToolkits 1.5.0c1cc(ccc1C(CO)O)NC(=O)c2cc3cc(ccc3[nH]2)Cl
Name:5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
DrugBank: DB07315
ZINC: ZINC000013975043
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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