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Summary Geometry Related PDB entries

85V

Summary

Name:	1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol
Formula:	C23 H23 Cl N2 O5
Formal charge:	0
Formula weight:	442.892 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol
OpenEye OEToolkits	2.0.6	(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1~{H}-benzimidazol-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c6c(C1(CO)CC1)ccc(c2c(cc3c(c2)nc(n3)OC5C4C(C(CO4)O)OC5)Cl)c6
InChI	InChI	1.03	InChI=1S/C23H23ClN2O5/c24-15-8-17-16(7-14(15)12-1-3-13(4-2-12)23(11-27)5-6-23)25-22(26-17)31-19-10-30-20-18(28)9-29-21(19)20/h1-4,7-8,18-21,27-28H,5-6,9-11H2,(H,25,26)/t18-,19-,20-,21-/m1/s1
InChIKey	InChI	1.03	IMVYDTHPRTUISR-XRXFAXGQSA-N
SMILES_CANONICAL	CACTVS	3.385	OCC1(CC1)c2ccc(cc2)c3cc4nc([nH]c4cc3Cl)O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56
SMILES	CACTVS	3.385	OCC1(CC1)c2ccc(cc2)c3cc4nc([nH]c4cc3Cl)O[CH]5CO[CH]6[CH](O)CO[CH]56
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2cc3c(cc2Cl)[nH]c(n3)O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)C6(CC6)CO
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2cc3c(cc2Cl)[nH]c(n3)OC4COC5C4OCC5O)C6(CC6)CO

221051

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