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PDB Info pages Status search Chemie search: 165 results BIRD

5MK

5MK
Name:	2-azanyl-5-chloranyl-benzamide
Formula:	C7 H7 Cl N2 O
SMILES:	NC(=O)c1cc(Cl)ccc1N
InChi:	InChI=1S/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11)
Definition date:	2015-10-22
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	2-azanyl-5-chloranyl-benzamide

5PZ

5PZ
Name:	(1~{R})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol
Formula:	C23 H21 Cl2 N3 O
SMILES:	Cc1ccccc1CN2C(=N)N(C[CH](O)c3ccc(Cl)c(Cl)c3)c4ccccc24
InChi:	InChI=1S/C23H21Cl2N3O/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16/h2-12,22,26,29H,13-14H2,1H3/b26-23-/t22-/m0/s1
Definition date:	2015-11-06
Last modified:	2016-03-04
Release date:	2016-03-09
Identifier:	(1~{R})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol

3RT

3RT
Name:	N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
Formula:	C24 H29 N7 O2
SMILES:	n6c(NC1CCOCC1)c5ccc(Nc2nc3cccc(n3n2)CC4CCOCC4)cc5n6
InChi:	InChI=1S/C24H29N7O2/c1-2-19(14-16-6-10-32-11-7-16)31-22(3-1)27-24(30-31)26-18-4-5-20-21(15-18)28-29-23(20)25-17-8-12-33-13-9-17/h1-5,15-17H,6-14H2,(H,26,30)(H2,25,28,29)
Definition date:	2014-10-15
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine

56P

56P
Name:	N~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
Formula:	C16 H26 F N3 O4 S
SMILES:	C(C(NO)=O)(N(CCCCCCN)S(c1ccc(c(c1)C)F)(=O)=O)C
InChi:	InChI=1S/C16H26FN3O4S/c1-12-11-14(7-8-15(12)17)25(23,24)20(13(2)16(21)19-22)10-6-4-3-5-9-18/h7-8,11,13,22H,3-6,9-10,18H2,1-2H3,(H,19,21)/t13-/m1/s1
Definition date:	2015-08-05
Last modified:	2015-11-06
Release date:	2015-11-11
Identifier:	N~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide

3VT

3VT
Name:	[(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid
Formula:	C15 H15 B N2 O5
SMILES:	O=C(O)CC3OB(O)c2cc(Oc1nccnc1)c(c(c23)C)C
InChi:	InChI=1S/C15H15BN2O5/c1-8-9(2)15-10(16(21)23-12(15)6-14(19)20)5-11(8)22-13-7-17-3-4-18-13/h3-5,7,12,21H,6H2,1-2H3,(H,19,20)/t12-/m1/s1
Definition date:	2014-11-19
Last modified:	2015-07-31
Release date:	2015-08-05
Identifier:	[(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid

VUR

VUR
Name:	(S)-2-AMINO-5-(2-MERCAPTOACETIMIDAMIDO)PENTANOIC ACID
Formula:	C7 H15 N3 O2 S
SMILES:	O=C(O)C(N)CCCNC(=[N@H])CS
InChi:	InChI=1S/C7H15N3O2S/c8-5(7(11)12)2-1-3-10-6(9)4-13/h5,13H,1-4,8H2,(H2,9,10)(H,11,12)/t5-/m0/s1
Definition date:	2015-02-03
Last modified:	2015-04-24
Release date:	2015-04-29
Identifier:	N~5~-[(1E)-2-sulfanylethanimidoyl]-L-ornithine

L7S

L7S
Name:	3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide
Formula:	C13 H14 N2 O3
SMILES:	O=C2N(C(=O)CC2c1cccc(C(=O)N)c1)CC
InChi:	InChI=1S/C13H14N2O3/c1-2-15-11(16)7-10(13(15)18)8-4-3-5-9(6-8)12(14)17/h3-6,10H,2,7H2,1H3,(H2,14,17)/t10-/m1/s1
Definition date:	2014-07-02
Last modified:	2015-02-27
Release date:	2015-03-04
Identifier:	3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide

2WC

2WC
Name:	3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid
Formula:	C20 H23 N5 O3
SMILES:	O=C(O)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4C
InChi:	InChI=1S/C20H23N5O3/c1-11-13(8-5-9-14(11)19(26)27)16-22-15-17(23-16)24-20(21)25-18(15)28-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,26,27)(H3,21,22,23,24,25)
Definition date:	2013-11-19
Last modified:	2014-12-05
Release date:	2014-12-10
Identifier:	3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzoic acid

4S0

4S0
Name:	DENDRON D2-1
Formula:	C49 H80 N10 O33
SMILES:	N[C](COCc1cn(nn1)C2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)(COCc4cn(nn4)[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)COCc7cn(nn7)[CH]8O[CH](CO)[CH](O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)[CH](O)[CH]8O
InChi:	InChI=1S/C49H80N10O33/c50-49(13-81-10-16-1-57(54-51-16)43-34(75)31(72)40(22(7-63)84-43)90-46-37(78)28(69)25(66)19(4-60)87-46,14-82-11-17-2-58(55-52-17)44-35(76)32(73)41(23(8-64)85-44)91-47-38(79)29(70)26(67)20(5-61)88-47)15-83-12-18-3-59(56-53-18)45-36(77)33(74)42(24(9-65)86-45)92-48-39(80)30(71)27(68)21(6-62)89-48/h1-3,19-48,60-80H,4-15,50H2/t19-,20-,21?,22-,23-,24?,25+,26+,27?,28+,29+,30?,31-,32-,33?,34-,35+,36?,37+,38-,39?,40-,41-,42?,43?,44-,45?,46+,47+,48?,49-/m1/s1
Definition date:	2014-08-08
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[2-azanyl-3-[[1-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxy]-2-[[1-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

CI1

CI1
Name:	(2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C23 H24 Cl N O6 S
SMILES:	O=S(=O)(N2CCCC(C(=O)C=C(/O)C(=O)O)(Cc1ccc(Cl)cc1)C2)Cc3ccccc3
InChi:	InChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1
Definition date:	2012-06-04
Last modified:	2014-09-05
Release date:	2012-08-24
Identifier:	(2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid

CI3

CI3
Name:	(2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C23 H24 Cl N O4
SMILES:	O=C(O)C(O)=CC(=O)C2(CCCN(Cc1ccccc1)C2)Cc3ccc(Cl)cc3
InChi:	InChI=1S/C23H24ClNO4/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1
Definition date:	2012-06-03
Last modified:	2014-09-05
Identifier:	(2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid

38Z

38Z
Name:	(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
Formula:	C33 H33 N9 O2
SMILES:	O=C(N3CCN(c2ccc(c1ncccn1)cc2)CC3)CN7CCC(C(=O)Nc5cc6c(c4ccncc4)nnc6cc5)C7
InChi:	InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1
Definition date:	2014-07-09
Last modified:	2014-07-18
Release date:	2014-07-23
Identifier:	(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide

24E

24E
Name:	3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one
Formula:	C22 H15 N O3 S
SMILES:	O=C1c4c(Oc2ccccc12)c(nc4c3sccc3)Cc5ccc(O)cc5
InChi:	InChI=1S/C22H15NO3S/c24-14-9-7-13(8-10-14)12-16-22-19(20(23-16)18-6-3-11-27-18)21(25)15-4-1-2-5-17(15)26-22/h1-11,23-24H,12H2
Definition date:	2013-08-27
Last modified:	2014-07-03
Release date:	2014-07-08
Identifier:	3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one

2UV

2UV
Name:	4-hydroxy-4'-propylbiphenyl-3-carboxylic acid
Formula:	C16 H16 O3
SMILES:	O=C(O)c1cc(ccc1O)c2ccc(cc2)CCC
InChi:	InChI=1S/C16H16O3/c1-2-3-11-4-6-12(7-5-11)13-8-9-15(17)14(10-13)16(18)19/h4-10,17H,2-3H2,1H3,(H,18,19)
Definition date:	2014-02-13
Last modified:	2014-03-07
Release date:	2014-03-12
Identifier:	4-hydroxy-4'-propylbiphenyl-3-carboxylic acid

VKC

VKC
Name:	(2-hydroxyethoxy)acetic acid
Formula:	C4 H8 O4
SMILES:	[O-]C(=O)COCCO
InChi:	InChI=1S/C4H8O4/c5-1-2-8-3-4(6)7/h5H,1-3H2,(H,6,7)/p-1
Definition date:	2013-10-29
Last modified:	2014-01-17
Release date:	2014-01-22
Identifier:	(2-hydroxyethoxy)acetate

ZPE

ZPE
Name:	(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate
Formula:	C37 H70 N O8 P
SMILES:	O=C(OCC(OC(=O)CCCC=C/CCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCC=C/CCCCCC
InChi:	InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h13,15,22,24,35H,3-12,14,16-21,23,25-34,38H2,1-2H3,(H,41,42)/b15-13-,24-22?/t35-/m1/s1
Definition date:	2013-03-11
Last modified:	2013-11-01
Release date:	2013-11-06
Identifier:	(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(5Z)-tetradec-5-enoyloxy]propyl (11Z)-octadec-11-enoate

0O6

0O6
Name:	(3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide]
Formula:	C64 H88 N14 O8
SMILES:	O=C9N1C(CCC1C(=O)NC(c2ccccc2)c3nnn(c3)CCCCc4ccc(cc4)CCCCn5nnc(c5)C(c6ccccc6)NC(=O)C8N7C(=O)C(NC(=O)C(NC)CC)C(CO)CCC7CC8)CCC(CO)C9NC(=O)C(NC)CC
InChi:	InChI=1S/C64H88N14O8/c1-5-49(65-3)59(81)69-57-45(39-79)27-29-47-31-33-53(77(47)63(57)85)61(83)67-55(43-19-9-7-10-20-43)51-37-75(73-71-51)35-15-13-17-41-23-25-42(26-24-41)18-14-16-36-76-38-52(72-74-76)56(44-21-11-8-12-22-44)68-62(84)54-34-32-48-30-28-46(40-80)58(64(86)78(48)54)70-60(82)50(6-2)66-4/h7-12,19-26,37-38,45-50,53-58,65-66,79-80H,5-6,13-18,27-36,39-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)/t45-,46-,47+,48+,49+,50+,53+,54+,55+,56+,57+,58+/m1/s1
Definition date:	2012-03-29
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	(3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide] (non-preferred name)

387

387
Name:	1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea
Formula:	C17 H19 Cl2 N3 O2
SMILES:	Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2cccc(O)c2
InChi:	InChI=1S/C17H19Cl2N3O2/c18-13-7-12(8-14(19)9-13)11-20-5-2-6-21-17(24)22-15-3-1-4-16(23)10-15/h1,3-4,7-10,20,23H,2,5-6,11H2,(H2,21,22,24)
Definition date:	2011-10-07
Last modified:	2012-09-28
Release date:	2012-09-28
Identifier:	1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea

XPM

XPM
Name:	tetradecylpropanedioic acid
Formula:	C17 H32 O4
SMILES:	O=C(O)C(C(=O)O)CCCCCCCCCCCCCC
InChi:	InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(18)19)17(20)21/h15H,2-14H2,1H3,(H,18,19)(H,20,21)
Definition date:	2011-10-05
Last modified:	2012-08-24
Release date:	2012-08-24
Identifier:	tetradecylpropanedioic acid

MJS

MJS
Name:	(5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium
Formula:	C6 H18 B N2 O2
SMILES:	OB(OC)C(N)CCCC[NH3+]
InChi:	InChI=1S/C6H17BN2O2/c1-11-7(10)6(9)4-2-3-5-8/h6,10H,2-5,8-9H2,1H3/p+1/t6-/m0/s1
Definition date:	2009-04-13
Last modified:	2012-01-13
Identifier:	(5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium

00V

00V
Name:	(2S,3S)-3,7-diamino-2-hydroxyheptanoic acid
Formula:	C7 H16 N2 O3
SMILES:	O=C(O)C(O)C(N)CCCCN
InChi:	InChI=1S/C7H16N2O3/c8-4-2-1-3-5(9)6(10)7(11)12/h5-6,10H,1-4,8-9H2,(H,11,12)/t5-,6-/m0/s1
Definition date:	2010-11-12
Last modified:	2012-01-13
Identifier:	(2S,3S)-3,7-diamino-2-hydroxyheptanoic acid

00Y

00Y
Name:	1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl]guanidine
Formula:	C9 H17 N5 O S
SMILES:	OC(c1nccs1)C(N)CCCNC(=[N@H])N
InChi:	InChI=1S/C9H17N5OS/c10-6(2-1-3-14-9(11)12)7(15)8-13-4-5-16-8/h4-7,15H,1-3,10H2,(H4,11,12,14)/t6-,7-/m0/s1
Definition date:	2010-11-12
Last modified:	2012-01-13
Identifier:	1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl]guanidine

WRG

WRG
Name:	(2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid
Formula:	C20 H30 N6 O5
SMILES:	O=C(NC)NC(=[N@H])NCCCC(NC(=O)C)C(=O)N(C(C(=O)O)Cc1ccccc1)C
InChi:	InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1
Definition date:	2008-03-11
Last modified:	2012-01-05
Identifier:	N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanine

MD0

MD0
Name:	5-amino-D-isoleucine
Formula:	C6 H14 N2 O2
SMILES:	O=C(O)C(N)C(CCN)C
InChi:	InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1
Definition date:	2011-09-06
Last modified:	2011-11-25
Identifier:	5-amino-D-isoleucine

JM7

JM7
Name:	N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine
Formula:	C9 H19 N3 O2 S
SMILES:	O=C(O)C(N)CCCNC(=[N@H])CSCC
InChi:	InChI=1S/C9H19N3O2S/c1-2-15-6-8(11)12-5-3-4-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1
Definition date:	2009-09-15
Last modified:	2011-11-17
Identifier:	N~5~-[(1E)-2-(ethylsulfanyl)ethanimidoyl]-L-ornithine

222415

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