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Summary Geometry Related PDB entries

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Summary

Name:	6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulf onamide
Synonyms:	GTC000398
Formula:	C23 H27 Cl N4 O5 S
Formal charge:	0
Formula weight:	507.002 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide
OpenEye OEToolkits	1.9.2	6-chloranyl-N-[(3S)-1-[(2S)-1-(4-methyl-5-oxidanylidene-1,4-diazepan-1-yl)-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyrrolidin-3-yl]naphthalene-2-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4N(C)CCN(C(=O)C(N3C(=O)C(NS(=O)(=O)c2cc1ccc(Cl)cc1cc2)CC3)C)CC4
InChI	InChI	1.03	InChI=1S/C23H27ClN4O5S/c1-15(22(30)27-9-8-21(29)26(2)11-12-27)28-10-7-20(23(28)31)25-34(32,33)19-6-4-16-13-18(24)5-3-17(16)14-19/h3-6,13-15,20,25H,7-12H2,1-2H3/t15-,20-/m0/s1
InChIKey	InChI	1.03	USQCUKQZXOWUDF-YWZLYKJASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCN(C)C(=O)CC4
SMILES	CACTVS	3.385	C[CH](N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCN(C)C(=O)CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H](C(=O)N1CCC(=O)N(CC1)C)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl
SMILES	OpenEye OEToolkits	1.9.2	CC(C(=O)N1CCC(=O)N(CC1)C)N2CCC(C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl

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