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Summary Geometry Related PDB entries

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Summary

Name:	N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide
Formula:	C21 H24 N6 O2
Formal charge:	0
Formula weight:	392.454 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide
OpenEye OEToolkits	1.7.2	N-[4-[(E)-N-carbamimidamido-C-propyl-carbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2cc1cc(OC)ccc1n2)Nc3ccc(\C(=N\NC(=[N@H])N)CCC)cc3
SMILES_CANONICAL	CACTVS	3.370	CCCC(=N\NC(N)=N)/c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1
SMILES	CACTVS	3.370	CCCC(=NNC(N)=N)c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCC/C(=N\NC(=N)N)/c1ccc(cc1)NC(=O)c2cc3cc(ccc3[nH]2)OC
SMILES	OpenEye OEToolkits	1.7.2	CCCC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2cc3cc(ccc3[nH]2)OC
InChI	InChI	1.03	InChI=1S/C21H24N6O2/c1-3-4-18(26-27-21(22)23)13-5-7-15(8-6-13)24-20(28)19-12-14-11-16(29-2)9-10-17(14)25-19/h5-12,25H,3-4H2,1-2H3,(H,24,28)(H4,22,23,27)/b26-18+
InChIKey	InChI	1.03	IFLKHYHIUCIDRM-NLRVBDNBSA-N

222415

PDB entries from 2024-07-10

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