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Summary Geometry Related PDB entries

57T

Summary

Name:	(2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]
Formula:	C18 H12 I2 O4 S2
Formal charge:	0
Formula weight:	610.224 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]
OpenEye OEToolkits	1.9.2	(E)-3-(4-iodophenyl)-2-[[(Z)-1-(4-iodophenyl)-3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl]disulfanyl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)I)[C@H]=C(C(O)=O)SSC(C(O)=O)=[C@H]c2ccc(cc2)I
InChI	InChI	1.03	InChI=1S/C18H12I2O4S2/c19-13-5-1-11(2-6-13)9-15(17(21)22)25-26-16(18(23)24)10-12-3-7-14(20)8-4-12/h1-10H,(H,21,22)(H,23,24)/b15-9-,16-10+
InChIKey	InChI	1.03	RLKZEUBAGNQDNM-CKOAPEAFSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)\C(SS\C(=C/c1ccc(I)cc1)C(O)=O)=C/c2ccc(I)cc2
SMILES	CACTVS	3.385	OC(=O)C(SSC(=Cc1ccc(I)cc1)C(O)=O)=Cc2ccc(I)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1/C=C(\C(=O)O)/SS/C(=C\c2ccc(cc2)I)/C(=O)O)I
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C=C(C(=O)O)SSC(=Cc2ccc(cc2)I)C(=O)O)I

222415

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