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Summary Geometry Related PDB entries

P7C

Summary

Name:	1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
Formula:	C25 H33 Cl2 N5 O3 S
Formal charge:	0
Formula weight:	554.532 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
OpenEye OEToolkits	1.7.0	1-[5-tert-butyl-3-[[4-(2-dimethylaminoethyl)-5-oxo-1,4-diazepan-1-yl]carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2sc(cc2C(=O)N1CCC(=O)N(CCN(C)C)CC1)C(C)(C)C)Nc3cccc(Cl)c3Cl
SMILES_CANONICAL	CACTVS	3.370	CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C
SMILES	CACTVS	3.370	CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C
InChI	InChI	1.03	InChI=1S/C25H33Cl2N5O3S/c1-25(2,3)19-15-16(22(36-19)29-24(35)28-18-8-6-7-17(26)21(18)27)23(34)32-10-9-20(33)31(13-14-32)12-11-30(4)5/h6-8,15H,9-14H2,1-5H3,(H2,28,29,35)
InChIKey	InChI	1.03	SIUIQMQVKUUQQF-UHFFFAOYSA-N

248335

PDB entries from 2026-01-28

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