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Summary Geometry Related PDB entries

ICL

Summary

Name:	[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
Formula:	C17 H23 Cl N2 O4
Formal charge:	0
Formula weight:	354.829 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	tert-butyl {(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl}carbamate
OpenEye OEToolkits	1.5.0	tert-butyl N-[(2S)-1-[(3-chloro-2-methanoyl-phenyl)amino]-3-methyl-1-oxo-butan-2-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=Cc1c(cccc1Cl)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
SMILES	CACTVS	3.341	CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C
InChI	InChI	1.03	InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKey	InChI	1.03	GBHYPZDGTWSQFR-AWEZNQCLSA-N

222624

數據於2024-07-17公開中

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