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Summary Geometry Related PDB entries

5Z5

Summary

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
Formula:	C17 H16 Cl N3 O2
Formal charge:	0
Formula weight:	329.781 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-[(Z)-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
OpenEye OEToolkits	1.5.0	5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC)c1c(c(nc1C)/C=C3/c2cc(Cl)ccc2NC3=O)C
SMILES_CANONICAL	CACTVS	3.341	CNC(=O)c1c(C)[nH]c(\C=C\2C(=O)Nc3ccc(Cl)cc\23)c1C
SMILES	CACTVS	3.341	CNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(Cl)cc23)c1C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c([nH]c(c1C(=O)NC)C)\C=C/2\c3cc(ccc3NC2=O)Cl
SMILES	OpenEye OEToolkits	1.5.0	Cc1c([nH]c(c1C(=O)NC)C)C=C2c3cc(ccc3NC2=O)Cl
InChI	InChI	1.03	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	InChI	1.03	FIRPCWHHIWFKCD-GHXNOFRVSA-N

223532

PDB entries from 2024-08-07

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