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Summary Geometry Related PDB entries

Y8L

Summary

Name:	3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE
Formula:	C19 H22 N6 O S
Formal charge:	0
Formula weight:	382.483 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3,4-dimethyl-5-(2-{[(1Z)-4-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene]amino}pyrimidin-4-yl)-1,3-thiazol-2(3H)-one
OpenEye OEToolkits	1.6.1	3,4-dimethyl-5-[2-[(4-piperazin-1-yl-1-cyclohexa-2,4-dienylidene)amino]pyrimidin-4-yl]-1,3-thiazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C4SC(c3nc(/N=C2\C=CC(N1CCNCC1)=CC2)ncc3)=C(N4C)C
SMILES_CANONICAL	CACTVS	3.352	CN1C(=O)SC(=C1C)c2ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2
SMILES	CACTVS	3.352	CN1C(=O)SC(=C1C)c2ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CC1=C(SC(=O)N1C)c2ccnc(n2)N=C3CC=C(C=C3)N4CCNCC4
SMILES	OpenEye OEToolkits	1.6.1	CC1=C(SC(=O)N1C)c2ccnc(n2)N=C3CC=C(C=C3)N4CCNCC4
InChI	InChI	1.03	InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3,5-8,20H,4,9-12H2,1-2H3/b22-14+
InChIKey	InChI	1.03	SNCJEJRBHBIGKH-HYARGMPZSA-N

221716

PDB entries from 2024-06-26

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