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Summary Geometry Related PDB entries

0IG

Summary

Name:	~{N}-[4-[4-[(azanylidene-$l^{4}-azanylidene)amino]phenyl]-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanamide
Formula:	C18 H16 N9 O3 S
Formal charge:	1
Formula weight:	438.443 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	azanylidene-[4-[2-[2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoylamino]-1,3-thiazol-4-yl]phenyl]imino-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H15N9O3S/c1-25-15-14(16(29)26(2)18(25)30)27(9-20-15)7-13(28)22-17-21-12(8-31-17)10-3-5-11(6-4-10)23-24-19/h3-6,8-9,19H,7H2,1-2H3/p+1
InChIKey	InChI	1.03	BCMLFCZGHWVERY-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2ncn(CC(=O)Nc3scc(n3)c4ccc(cc4)N=[N+]=N)c2C1=O
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2ncn(CC(=O)Nc3scc(n3)c4ccc(cc4)N=[N+]=N)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2c(n(cn2)CC(=O)Nc3nc(cs3)c4ccc(cc4)N=[N+]=N)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c(n(cn2)CC(=O)Nc3nc(cs3)c4ccc(cc4)N=[N+]=N)C(=O)N(C1=O)C

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