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Summary Geometry Related PDB entries

MCI

Summary

Name:	(2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID
Synonyms:	MERCAPTOCARBOXYLATE INHIBITOR
Formula:	C19 H19 N5 O3 S2
Formal charge:	0
Formula weight:	429.516 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2E)-{[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}[5-(1H-tetrazol-1-ylmethyl)thiophen-2-yl]ethanoic acid
OpenEye OEToolkits	1.5.0	2-[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino-2-[5-(1,2,3,4-tetrazol-1-ylmethyl)thiophen-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(=N\C(=O)C(CCc1ccccc1)CS)/c2sc(cc2)Cn3nnnc3
SMILES_CANONICAL	CACTVS	3.341	OC(=O)C(=NC(=O)[C@@H](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2
SMILES	CACTVS	3.341	OC(=O)C(=NC(=O)[CH](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC[C@H](CS)C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CCC(CS)C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/t14-/m1/s1
InChIKey	InChI	1.03	DUKDFMPUZRDWLT-CQSZACIVSA-N

219869

PDB entries from 2024-05-15

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