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Summary Geometry Related PDB entries

BH0

Summary

Name:	3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE
Formula:	C32 H30 N4 O6 S
Formal charge:	0
Formula weight:	598.669 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile
OpenEye OEToolkits	1.5.0	3-[[(5R,6R)-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-5-(phenylmethyl)-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1cccc(C#N)c1)N2N(C(=O)N(C(C(O)C2)Cc3ccccc3)Cc4ccc(O)cc4)Cc5ccc(O)cc5
SMILES_CANONICAL	CACTVS	3.341	O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[C@@H]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N
SMILES	CACTVS	3.341	O[CH]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[CH]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@H]2[C@@H](CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC2C(CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O
InChI	InChI	1.03	InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1
InChIKey	InChI	1.03	UYUWNNRWESUYOB-FIRIVFDPSA-N

246704

PDB entries from 2025-12-24

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