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Summary Geometry Related PDB entries

WE6

Summary

Name:	1-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline
Formula:	C19 H22 N4 O4 S
Formal charge:	0
Formula weight:	402.467 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline
OpenEye OEToolkits	2.0.7	(2~{R})-1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CCCN1C(=O)Nc1sc2CCCCc2c1c1nc(no1)C1CC1
InChI	InChI	1.06	InChI=1S/C19H22N4O4S/c24-18(25)12-5-3-9-23(12)19(26)21-17-14(11-4-1-2-6-13(11)28-17)16-20-15(22-27-16)10-7-8-10/h10,12H,1-9H2,(H,21,26)(H,24,25)/t12-/m1/s1
InChIKey	InChI	1.06	CZBPNLYBAANTHD-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1CCCN1C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCN1C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CCc2c(c(c(s2)NC(=O)N3CCC[C@@H]3C(=O)O)c4nc(no4)C5CC5)C1
SMILES	OpenEye OEToolkits	2.0.7	C1CCc2c(c(c(s2)NC(=O)N3CCCC3C(=O)O)c4nc(no4)C5CC5)C1

220472

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