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PDB Info pages Status search Chemie search: 43993 results BIRD

YQ1

YQ1
Name:	1-(tripentyl-$l^{4}-azanyl)pentane
Formula:	C20 H44 N
SMILES:	CCCCC[N](CCCCC)(CCCCC)CCCCC
InChi:	InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3
Definition date:	2021-03-22
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	1-(tripentyl-$l^{4}-azanyl)pentane

YQ4

YQ4
Name:	(~{R})-phenyl-[4-[(tributyl-$l^{4}-azanyl)methyl]phenyl]methanol
Formula:	C26 H40 N O
SMILES:	CCCC[N](CCCC)(CCCC)Cc1ccc(cc1)[CH](O)c2ccccc2
InChi:	InChI=1S/C26H40NO/c1-4-7-19-27(20-8-5-2,21-9-6-3)22-23-15-17-25(18-16-23)26(28)24-13-11-10-12-14-24/h10-18,26,28H,4-9,19-22H2,1-3H3/t26-/m1/s1
Definition date:	2021-03-22
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	(~{R})-phenyl-[4-[(tributyl-$l^{4}-azanyl)methyl]phenyl]methanol

KIZ

KIZ
Name:	[(2~{R})-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]azanium
Formula:	C11 H16 F N2 O
SMILES:	CN(C)C(=O)[CH]([NH3+])Cc1ccc(F)cc1
InChi:	InChI=1S/C11H15FN2O/c1-14(2)11(15)10(13)7-8-3-5-9(12)6-4-8/h3-6,10H,7,13H2,1-2H3/p+1/t10-/m1/s1
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	[(2~{R})-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]azanium

KJ6

KJ6
Name:	6-methyl-4-oxidanyl-pyran-2-one
Formula:	C6 H6 O3
SMILES:	CC1=CC(=CC(=O)O1)O
InChi:	InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	6-methyl-4-oxidanyl-pyran-2-one

KJF

KJF
Name:	[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium
Formula:	C14 H21 N2 O
SMILES:	[NH3+][CH](CCc1ccccc1)C(=O)N2CCCC2
InChi:	InChI=1S/C14H20N2O/c15-13(14(17)16-10-4-5-11-16)9-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2/p+1/t13-/m1/s1
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium

UBH

UBH
Name:	3-O-methyl-alpha-D-rhamnopyranose
Formula:	C7 H14 O5
SMILES:	OC1C(OC)C(O)C(C)OC1O
InChi:	InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m1/s1
Synonyms:	6-deoxy-3-O-methyl-alpha-D-mannopyranose
Definition date:	2022-08-16
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	6-deoxy-3-O-methyl-alpha-D-mannopyranose

KJN

KJN
Name:	[(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium
Formula:	C12 H19 N2 O
SMILES:	CN(C)C(=O)[CH]([NH3+])CCc1ccccc1
InChi:	InChI=1S/C12H18N2O/c1-14(2)12(15)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,8-9,13H2,1-2H3/p+1/t11-/m1/s1
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	[(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium

UBO

UBO
Name:	beta-D-rhamnopyranose
Formula:	C6 H12 O5
SMILES:	OC1C(O)C(C)OC(O)C1O
InChi:	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m1/s1
Synonyms:	6-deoxy-beta-D-mannopyranose
Definition date:	2022-08-16
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	6-deoxy-beta-D-mannopyranose

KK0

KK0
Name:	(5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one
Formula:	C10 H10 Cl N O
SMILES:	Clc1ccc(cc1)[CH]2CCC(=O)N2
InChi:	InChI=1S/C10H10ClNO/c11-8-3-1-7(2-4-8)9-5-6-10(13)12-9/h1-4,9H,5-6H2,(H,12,13)/t9-/m0/s1
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	(5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one

KKI

KKI
Name:	2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
Formula:	C21 H23 N5 O
SMILES:	O=C([CH]1C[CH](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N
InChi:	InChI=1S/C21H23N5O/c22-14-17-7-4-8-23-20(17)25-9-11-26(12-10-25)21(27)19-13-18(15-24-19)16-5-2-1-3-6-16/h1-8,18-19,24H,9-13,15H2/t18-,19-/m1/s1
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile

KKW

KKW
Name:	[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone
Formula:	C22 H23 Cl N4 O S
SMILES:	Clc1cccc(c1)[CH]2CN[CH](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45
InChi:	InChI=1S/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/t17-,19-/m1/s1
Definition date:	2022-05-26
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone

WIO

WIO
Name:	(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H36 F N3 O9 S
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36FN3O9S/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
Definition date:	2022-09-13
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

UQO

UQO
Name:	(1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H37 N3 O10 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H37N3O10S2/c1-15(2)12-18(21(29)26-19(22(30)39(34,35)36)13-16-10-11-25-20(16)28)27-23(31)37-14-24(3,4)38(32,33)17-8-6-5-7-9-17/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,34,35,36)/t16-,18-,19-,22-/m0/s1
Definition date:	2022-08-23
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	(1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

WIX

WIX
Name:	(1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C23 H34 Cl N3 O9 S
SMILES:	Clc1cccc(c1)C(C)(O)COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C23H34ClN3O9S/c1-13(2)9-17(27-22(31)36-12-23(3,32)15-5-4-6-16(24)11-15)20(29)26-18(21(30)37(33,34)35)10-14-7-8-25-19(14)28/h4-6,11,13-14,17-18,21,30,32H,7-10,12H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,33,34,35)/t14-,17-,18-,21-,23-/m0/s1
Definition date:	2022-09-13
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	(1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

WJ0

WJ0
Name:	(1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid
Formula:	C23 H32 Cl N3 O9 S
SMILES:	O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC(C)(O)c1cccc(Cl)c1)C(O)S(=O)(=O)O
InChi:	InChI=1S/C23H32ClN3O9S/c1-13(2)9-17(27-22(31)36-12-23(3,32)15-5-4-6-16(24)11-15)20(29)26-18(21(30)37(33,34)35)10-14-7-8-25-19(14)28/h4-6,8,11,13-14,17-18,21,30,32H,7,9-10,12H2,1-3H3,(H,26,29)(H,27,31)(H,33,34,35)/t14-,17-,18-,21+,23+/m0/s1
Definition date:	2022-09-13
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	(1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid

WJB

WJB
Name:	(1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H37 N3 O10 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H37N3O10S2/c1-15(2)12-18(21(29)26-19(22(30)39(34,35)36)13-16-10-11-25-20(16)28)27-23(31)37-14-24(3,4)38(32,33)17-8-6-5-7-9-17/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,34,35,36)/t16-,18-,19-,22+/m0/s1
Definition date:	2022-09-13
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	(1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

KRU

KRU
Name:	1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone
Formula:	C19 H21 N2 O
SMILES:	O=C([CH]1C[CH](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3
InChi:	InChI=1S/C19H20N2O/c22-19(21-12-15-8-4-5-9-16(15)13-21)18-10-17(11-20-18)14-6-2-1-3-7-14/h1-9,17-18,20H,10-13H2/p+1/t17-,18-/m1/s1
Definition date:	2022-06-07
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	1,3-dihydroisoindol-2-yl-[(2~{R},4~{S})-4-phenylpyrrolidin-1-ium-2-yl]methanone

KZF

KZF
Name:	2-(cyclohexylazaniumyl)ethanesulfonate
Formula:	C8 H17 N O3 S
SMILES:	[O-][S](=O)(=O)CC[NH2+]C1CCCCC1
InChi:	InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
Definition date:	2022-06-08
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	2-(cyclohexylazaniumyl)ethanesulfonate

JQX

JQX
Name:	[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone
Formula:	C22 H24 Br Cl N2 O2
SMILES:	COc1cccc(c1Br)C(=O)N2CCN3C[CH](CC[CH]3C2)c4ccc(Cl)cc4
InChi:	InChI=1S/C22H24BrClN2O2/c1-28-20-4-2-3-19(21(20)23)22(27)26-12-11-25-13-16(7-10-18(25)14-26)15-5-8-17(24)9-6-15/h2-6,8-9,16,18H,7,10-14H2,1H3/t16-,18+/m0/s1
Definition date:	2022-05-07
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	[(7~{R},9~{a}~{R})-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9~{a}-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone

7VE

7VE
Name:	4-[[1-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaen-16-yl)oxy]propyl]triazol-4-yl]methoxy]benzenesulfonamide
Formula:	C31 H30 N5 O7 S
SMILES:	COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCCn6cc(COc7ccc(cc7)[S](N)(=O)=O)nn6
InChi:	InChI=1S/C31H30N5O7S/c1-39-28-8-3-20-13-27-25-15-30-29(42-19-43-30)14-21(25)9-11-35(27)17-26(20)31(28)40-12-2-10-36-16-22(33-34-36)18-41-23-4-6-24(7-5-23)44(32,37)38/h3-8,13-17H,2,9-12,18-19H2,1H3,(H2,32,37,38)/q+1
Definition date:	2021-09-07
Last modified:	2022-09-16
Release date:	2022-09-21

7W8

7W8
Name:	2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile
Formula:	C18 H17 F N4
SMILES:	CN(C)Cc1ccc(F)c(c1)c2ccc3c([nH]c(N)c3C#N)c2
InChi:	InChI=1S/C18H17FN4/c1-23(2)10-11-3-6-16(19)14(7-11)12-4-5-13-15(9-20)18(21)22-17(13)8-12/h3-8,22H,10,21H2,1-2H3
Synonyms:	2-Amino-6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1H-indole-3-carbonitrile
Definition date:	2021-09-09
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1~{H}-indole-3-carbonitrile

7ZX

7ZX
Name:	4-bromanyl-1,2-oxazole
Formula:	C3 H2 Br N O
SMILES:	Brc1conc1
InChi:	InChI=1S/C3H2BrNO/c4-3-1-5-6-2-3/h1-2H
Definition date:	2021-09-21
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	4-bromanyl-1,2-oxazole

88O

88O
Name:	2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
Formula:	C17 H14 Cl N3 O4
SMILES:	[O-][N+](=O)c1ccc(NCCc2c[NH]c3cc(Cl)ccc32)c(c1)C(=O)O
InChi:	InChI=1S/C17H14ClN3O4/c18-11-1-3-13-10(9-20-16(13)7-11)5-6-19-15-4-2-12(21(24)25)8-14(15)17(22)23/h1-4,7-9,19-20H,5-6H2,(H,22,23)
Definition date:	2021-09-13
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid

LWR

LWR
Name:	(3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
Formula:	C53 H84 N2 O13
SMILES:	OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(=NOCC)/C1)CCC2C
InChi:	InChI=1S/C53H84N2O13/c1-12-66-54-41-31-45(35(5)28-39-22-24-43(56)46(29-39)64-10)67-52(61)42-20-16-17-25-55(42)51(60)50(59)53(62)38(8)21-23-40(68-53)30-44(63-9)33(3)19-15-13-14-18-32(2)26-36(6)47(57)49(65-11)48(58)37(7)27-34(41)4/h13-15,18-19,27,32,34-36,38-40,42-46,48-49,56,58,62H,12,16-17,20-26,28-31H2,1-11H3/b15-13+,18-14+,33-19+,37-27+,54-41-/t32-,34-,35-,36-,38-,39+,40+,42+,43-,44+,45+,46-,48-,49+,53-/m1/s1
Definition date:	2022-03-09
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	(3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone

7QW

7QW
Name:	6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one
Formula:	C20 H21 N3 O
SMILES:	N[CH]1CCN(C1)Cc2cccc(c2)c3ccc4c(O)nccc4c3
InChi:	InChI=1S/C20H21N3O/c21-18-7-9-23(13-18)12-14-2-1-3-15(10-14)16-4-5-19-17(11-16)6-8-22-20(19)24/h1-6,8,10-11,18H,7,9,12-13,21H2,(H,22,24)/t18-/m1/s1
Definition date:	2021-08-20
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	6-[3-[(3-azanylpyrrolidin-1-yl)methyl]phenyl]isoquinolin-1-ol

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