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Summary Geometry Related PDB entries

DIZ

Summary

Name:	(4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID
Synonyms:	DI-CHLORO-BENZO-DIAZEPINE
Formula:	C23 H15 Cl2 I N2 O4
Formal charge:	0
Formula weight:	581.187 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-(4-chlorophenyl)[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]ethanoic acid
OpenEye OEToolkits	1.5.0	(2S)-2-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)C(C(=O)O)N3C(=O)c4cc(I)ccc4NC(=O)C3c2ccc(Cl)cc2
SMILES_CANONICAL	CACTVS	3.341	OC(=O)[C@@H](N1[C@H](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
SMILES	CACTVS	3.341	OC(=O)[CH](N1[CH](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1[C@H]2C(=O)Nc3ccc(cc3C(=O)N2[C@@H](c4ccc(cc4)Cl)C(=O)O)I)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C2C(=O)Nc3ccc(cc3C(=O)N2C(c4ccc(cc4)Cl)C(=O)O)I)Cl
InChI	InChI	1.03	InChI=1S/C23H15Cl2IN2O4/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/m0/s1
InChIKey	InChI	1.03	HQEQUYKKMMKSSX-PMACEKPBSA-N

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PDB entries from 2024-08-14

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