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BioLiP

PDB CCD ID: J60
Number of entries in BioLiP: 7
Chemical formula: C22 H27 Cl N4 O2
InChI: InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
InChIKey: XPLJEFSRINKZLC-ATVHPVEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(Cl)cc23)c1C
ACDLabs 10.04O=C(NCCN(CC)CC)c1c(c(nc1C)/C=C3/c2cc(Cl)ccc2NC3=O)C
OpenEye OEToolkits 1.5.0CCN(CC)CCNC(=O)c1c(c([nH]c1C)\C=C/2\c3cc(ccc3NC2=O)Cl)C
CACTVS 3.341CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2C(=O)Nc3ccc(Cl)cc\23)c1C
OpenEye OEToolkits 1.5.0CCN(CC)CCNC(=O)c1c(c([nH]c1C)C=C2c3cc(ccc3NC2=O)Cl)C
Name:5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE
ChEMBL: CHEMBL13485
DrugBank: DB08009
ZINC: ZINC000003989259
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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