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Summary Geometry Related PDB entries

XLC

Summary

Name:	3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENECARBOXAMIDE
Formula:	C24 H23 Cl3 N4 O2 S
Formal charge:	0
Formula weight:	537.889 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
OpenEye OEToolkits	1.5.0	3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)NC(=O)c2cc(Cl)ccc2NC(=O)c3scc(c3Cl)CN4CCN(C)CC4
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cc4)c2Cl
SMILES	CACTVS	3.341	CN1CCN(CC1)Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cc4)c2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)Cc2csc(c2Cl)C(=O)Nc3ccc(cc3C(=O)Nc4ccc(cc4)Cl)Cl
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)Cc2csc(c2Cl)C(=O)Nc3ccc(cc3C(=O)Nc4ccc(cc4)Cl)Cl
InChI	InChI	1.03	InChI=1S/C24H23Cl3N4O2S/c1-30-8-10-31(11-9-30)13-15-14-34-22(21(15)27)24(33)29-20-7-4-17(26)12-19(20)23(32)28-18-5-2-16(25)3-6-18/h2-7,12,14H,8-11,13H2,1H3,(H,28,32)(H,29,33)
InChIKey	InChI	1.03	FIZKTFMGWNHPMZ-UHFFFAOYSA-N

227111

PDB entries from 2024-11-06

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