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BioLiP

PDB CCD ID: 5Z5
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl N3 O2
InChI: InChI=1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-
InChIKey: FIRPCWHHIWFKCD-GHXNOFRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CNC(=O)c1c(C)[nH]c(\C=C\2C(=O)Nc3ccc(Cl)cc\23)c1C
OpenEye OEToolkits 1.5.0Cc1c([nH]c(c1C(=O)NC)C)\C=C/2\c3cc(ccc3NC2=O)Cl
ACDLabs 10.04O=C(NC)c1c(c(nc1C)/C=C3/c2cc(Cl)ccc2NC3=O)C
OpenEye OEToolkits 1.5.0Cc1c([nH]c(c1C(=O)NC)C)C=C2c3cc(ccc3NC2=O)Cl
CACTVS 3.341CNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(Cl)cc23)c1C
Name:5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE
DrugBank: DB07180
ZINC: ZINC000033295966
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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