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BioLiP

PDB CCD ID: 288
Number of entries in BioLiP: 4
Chemical formula: C18 H24 Cl N3 O3
InChI: InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1
InChIKey: VXABTOCIIZSEPD-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1cc2c(cc1)nc(c2)C(=O)NCC(O)N(C3CCCC3)CCO
CACTVS 3.341OCCN([CH](O)CNC(=O)c1[nH]c2ccc(Cl)cc2c1)C3CCCC3
CACTVS 3.341OCCN([C@H](O)CNC(=O)c1[nH]c2ccc(Cl)cc2c1)C3CCCC3
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)cc([nH]2)C(=O)NCC(N(CCO)C3CCCC3)O
Name:5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HYDROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE
DrugBank: DB03288
ZINC: ZINC000053683779
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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