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Summary Geometry Related PDB entries

3BM

Summary

Name:	2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide
Formula:	C16 H14 Cl F2 I N2 O4
Formal charge:	0
Formula weight:	498.648 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide
OpenEye OEToolkits	1.5.0	2-[(2-chloro-4-iodo-phenyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2cc(I)ccc2Nc1c(C(=O)NOCC(O)CO)ccc(F)c1F
SMILES_CANONICAL	CACTVS	3.341	OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl
SMILES	CACTVS	3.341	OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)Cl)Nc2c(ccc(c2F)F)C(=O)NOC[C@@H](CO)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)Cl)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O
InChI	InChI	1.03	InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
InChIKey	InChI	1.03	FCADPEDUULETPK-SECBINFHSA-N

223532

數據於2024-08-07公開中

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