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PDB Info pages Status search Chemie search: 35611 results BIRD

L4J

L4J
Name:	N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide
Formula:	C34 H52 N4 O4 S
SMILES:	c32cccc(CC(NC(=O)c1cc(cc(c1)CCCC2)N(CCC)S(=O)(C)=O)CNC(C(=O)NCC(C)C)CCCC)c3
InChi:	InChI=1S/C34H52N4O4S/c1-6-8-16-32(34(40)36-23-25(3)4)35-24-30-20-27-15-11-14-26(18-27)12-9-10-13-28-19-29(33(39)37-30)22-31(21-28)38(17-7-2)43(5,41)42/h11,14-15,18-19,21-22,25,30,32,35H,6-10,12-13,16-17,20,23-24H2,1-5H3,(H,36,40)(H,37,39)/t30-,32-/m0/s1
Definition date:	2019-02-06
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide

LCJ

LCJ
Name:	5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide
Formula:	C16 H14 F I N4 O3
SMILES:	c1(c(C(=O)NOCCO)ccc2n1cnc2)Nc3c(F)cc(cc3)I
InChi:	InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)
Definition date:	2019-02-19
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide

M0B

M0B
Name:	2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine
Formula:	C21 H20 F3 N3 O2
SMILES:	CC(C)Oc1nn(c(C)c1Oc2c(F)cccc2F)c3ncc(cc3F)C4CC4
InChi:	InChI=1S/C21H20F3N3O2/c1-11(2)28-21-18(29-19-15(22)5-4-6-16(19)23)12(3)27(26-21)20-17(24)9-14(10-25-20)13-7-8-13/h4-6,9-11,13H,7-8H2,1-3H3
Definition date:	2019-10-01
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine

M5Y

M5Y
Name:	1-(2,4-difluorophenyl)methanamine
Formula:	C7 H7 F2 N
SMILES:	C(c1ccc(F)cc1F)N
InChi:	InChI=1S/C7H7F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2
Definition date:	2019-03-26
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	1-(2,4-difluorophenyl)methanamine

M64

M64
Name:	(2S)-2-amino-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanoic acid
Formula:	C10 H18 N2 O3
SMILES:	C1CCN(C(C)C1)C(CC(C(=O)O)N)=O
InChi:	InChI=1S/C10H18N2O3/c1-7-4-2-3-5-12(7)9(13)6-8(11)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)/t7-,8-/m0/s1
Definition date:	2019-03-26
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	(2S)-2-amino-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanoic acid

M6J

M6J
Name:	(2S)-2-amino-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoic acid
Formula:	C14 H18 N2 O3
SMILES:	C2C(c1ccccc1)N(C(CC(C(=O)O)N)=O)CC2
InChi:	InChI=1S/C14H18N2O3/c15-11(14(18)19)9-13(17)16-8-4-7-12(16)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)/t11-,12+/m0/s1
Definition date:	2019-03-26
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	(2S)-2-amino-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoic acid

M6M

M6M
Name:	N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
Formula:	C25 H31 F2 N5 O5
SMILES:	c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O)CC(N3C(C)CCCC3)=O)C
InChi:	InChI=1S/C25H31F2N5O5/c1-14-6-4-5-9-32(14)22(33)12-20(30-25(36)21-10-15(2)37-31-21)24(35)29-16(3)23(34)28-13-17-7-8-18(26)11-19(17)27/h7-8,10-11,14,16,20H,4-6,9,12-13H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)/t14-,16-,20-/m0/s1
Definition date:	2019-03-26
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)

M6Y

M6Y
Name:	N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
Formula:	C29 H31 F2 N5 O5
SMILES:	c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O)CC(N4CCCC4c3ccccc3)=O)C
InChi:	InChI=1S/C29H31F2N5O5/c1-17-13-24(35-41-17)29(40)34-23(15-26(37)36-12-6-9-25(36)19-7-4-3-5-8-19)28(39)33-18(2)27(38)32-16-20-10-11-21(30)14-22(20)31/h3-5,7-8,10-11,13-14,18,23,25H,6,9,12,15-16H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)/t18-,23-,25+/m0/s1
Definition date:	2019-03-26
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)

M9D

M9D
Name:	(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethan-1-amine
Formula:	C11 H12 F N3
SMILES:	c2ccc(c1cnc(C(C)N)n1)c(c2)F
InChi:	InChI=1S/C11H12FN3/c1-7(13)11-14-6-10(15-11)8-4-2-3-5-9(8)12/h2-7H,13H2,1H3,(H,14,15)/t7-/m0/s1
Definition date:	2019-03-27
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethan-1-amine

M9G

M9G
Name:	N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide
Formula:	C30 H31 F N6 O4
SMILES:	c1c(onc1C(=O)NC(C(NC(C)c2nc(cn2)c3ccccc3F)=O)CC(N5CCCC5c4ccccc4)=O)C
InChi:	InChI=1S/C30H31FN6O4/c1-18-15-24(36-41-18)30(40)35-23(16-27(38)37-14-8-13-26(37)20-9-4-3-5-10-20)29(39)33-19(2)28-32-17-25(34-28)21-11-6-7-12-22(21)31/h3-7,9-12,15,17,19,23,26H,8,13-14,16H2,1-2H3,(H,32,34)(H,33,39)(H,35,40)/t19-,23-,26+/m0/s1
Definition date:	2019-03-27
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide

ODJ

ODJ
Name:	N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide
Formula:	C25 H22 N6 O3
SMILES:	c4cc5c(C(Nc3ccc(NC(c2c1ccc(cn1nc2)OC)=O)c(C)c3)=O)nn(C)c5cc4
InChi:	InChI=1S/C25H22N6O3/c1-15-12-16(27-25(33)23-18-6-4-5-7-21(18)30(2)29-23)8-10-20(15)28-24(32)19-13-26-31-14-17(34-3)9-11-22(19)31/h4-14H,1-3H3,(H,27,33)(H,28,32)
Definition date:	2019-06-21
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide

OOJ

OOJ
Name:	N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea
Formula:	C20 H15 F3 N6 O2 S2
SMILES:	C(F)(F)(c4cc(NC(Nc3nnc(SCC=2N=C1C=CC(C)=CN1C(=O)C=2)s3)=O)ccc4)F
InChi:	InChI=1S/C20H15F3N6O2S2/c1-11-5-6-15-24-14(8-16(30)29(15)9-11)10-32-19-28-27-18(33-19)26-17(31)25-13-4-2-3-12(7-13)20(21,22)23/h2-9H,10H2,1H3,(H2,25,26,27,31)
Definition date:	2019-07-02
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea

Q1D

Q1D
Name:	{4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
Formula:	C29 H39 B N2 O9 S
SMILES:	c1c(ccc(c1)B(O)O)S(N(CC(O)C(Cc2ccccc2)NC(OC5C3COC4C(C3)C5CO4)=O)CC(C)C)(=O)=O
InChi:	InChI=1S/C29H39BN2O9S/c1-18(2)14-32(42(37,38)22-10-8-21(9-11-22)30(35)36)15-26(33)25(12-19-6-4-3-5-7-19)31-29(34)41-27-20-13-23-24(27)17-40-28(23)39-16-20/h3-11,18,20,23-28,33,35-36H,12-17H2,1-2H3,(H,31,34)/t20-,23-,24-,25+,26-,27+,28+/m1/s1
Definition date:	2019-09-04
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	{4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid

B4R

B4R
Name:	{4-[{(2R,3S)-3-[({[(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
Formula:	C28 H39 B N2 O9 S
SMILES:	O=S(=O)(N(CC(O)C(NC(OC1CCOC2C1CCO2)=O)Cc3ccccc3)CC(C)C)c4ccc(cc4)B(O)O
InChi:	InChI=1S/C28H39BN2O9S/c1-19(2)17-31(41(36,37)22-10-8-21(9-11-22)29(34)35)18-25(32)24(16-20-6-4-3-5-7-20)30-28(33)40-26-13-15-39-27-23(26)12-14-38-27/h3-11,19,23-27,32,34-35H,12-18H2,1-2H3,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
Definition date:	2019-09-04
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	{4-[{(2R,3S)-3-[({[(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid

DZ6

DZ6
Name:	3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide
Formula:	C36 H37 N7 O
SMILES:	CC(C)c1cc(NC(=O)c2cccc(C#Cc3cnc4cnc(cn34)c5ccc(N)cc5)c2C)cc(c1)N6CCN(C)CC6
InChi:	InChI=1S/C36H37N7O/c1-24(2)28-18-30(20-32(19-28)42-16-14-41(4)15-17-42)40-36(44)33-7-5-6-26(25(33)3)10-13-31-21-39-35-22-38-34(23-43(31)35)27-8-11-29(37)12-9-27/h5-9,11-12,18-24H,14-17,37H2,1-4H3,(H,40,44)
Definition date:	2019-09-26
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide

DZC

DZC
Name:	3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
Formula:	C28 H25 F3 N6 O
SMILES:	CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3C)cc(c2)C(F)(F)F
InChi:	InChI=1S/C28H25F3N6O/c1-19-20(6-7-23-17-33-26-18-32-8-9-37(23)26)4-3-5-25(19)27(38)34-22-14-21(28(29,30)31)15-24(16-22)36-12-10-35(2)11-13-36/h3-5,8-9,14-18H,10-13H2,1-2H3,(H,34,38)
Definition date:	2019-09-26
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

SRV

SRV
Name:	(2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid
Formula:	C45 H84 O11
SMILES:	OC1C(O)C(O)C(OC1C(O)=O)OCC(COC(=O)CCCCCCCCC(CCCCCCCC)C)OC(=O)CCCCCCCCCCCCCCCC
InChi:	InChI=1S/C45H84O11/c1-4-6-8-10-12-13-14-15-16-17-18-19-25-29-33-39(47)55-37(35-54-45-42(50)40(48)41(49)43(56-45)44(51)52)34-53-38(46)32-28-24-21-20-23-27-31-36(3)30-26-22-11-9-7-5-2/h36-37,40-43,45,48-50H,4-35H2,1-3H3,(H,51,52)/t36-,37+,40-,41-,42+,43-,45-/m0/s1
Definition date:	2018-10-18
Last modified:	2019-09-27
Release date:	2019-10-02
Identifier:	(2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid

KUB

KUB
Name:	4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
Formula:	C17 H13 Cl F3 N3 O2 S2
SMILES:	C[CH](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F
InChi:	InChI=1S/C17H13ClF3N3O2S2/c1-9(11-4-10(19)2-3-13(11)20)23-15-6-14(21)16(5-12(15)18)28(25,26)24-17-7-27-8-22-17/h2-9,23-24H,1H3/t9-/m0/s1
Definition date:	2019-06-26
Last modified:	2019-09-27
Release date:	2019-10-02
Identifier:	4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide

LO5

LO5
Name:	1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
Formula:	C13 H17 N O3
SMILES:	C1CO[CH](C1)CNCc2ccc3OCOc3c2
InChi:	InChI=1S/C13H17NO3/c1-2-11(15-5-1)8-14-7-10-3-4-12-13(6-10)17-9-16-12/h3-4,6,11,14H,1-2,5,7-9H2/t11-/m1/s1
Definition date:	2019-08-28
Last modified:	2019-09-27
Release date:	2019-10-02
Identifier:	1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine

LOE

LOE
Name:	1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine
Formula:	C14 H25 N O2
SMILES:	C1CCN(CC1)C[CH]2COC3(CCCCC3)O2
InChi:	InChI=1S/C14H25NO2/c1-3-7-14(8-4-1)16-12-13(17-14)11-15-9-5-2-6-10-15/h13H,1-12H2/t13-/m0/s1
Definition date:	2019-08-29
Last modified:	2019-09-27
Release date:	2019-10-02
Identifier:	1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine

LOK

LOK
Name:	methyl ~{N}-[3-(methoxycarbonylamino)phenyl]carbamate
Formula:	C10 H12 N2 O4
SMILES:	COC(=O)Nc1cccc(NC(=O)OC)c1
InChi:	InChI=1S/C10H12N2O4/c1-15-9(13)11-7-4-3-5-8(6-7)12-10(14)16-2/h3-6H,1-2H3,(H,11,13)(H,12,14)
Definition date:	2019-08-29
Last modified:	2019-09-27
Release date:	2019-10-02
Identifier:	methyl ~{N}-[3-(methoxycarbonylamino)phenyl]carbamate

LOQ

LOQ
Name:	1-(4-methylphenyl)pyrrolidine-2,5-dione
Formula:	C11 H11 N O2
SMILES:	Cc1ccc(cc1)N2C(=O)CCC2=O
InChi:	InChI=1S/C11H11NO2/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14/h2-5H,6-7H2,1H3
Definition date:	2019-08-30
Last modified:	2019-09-27
Release date:	2019-10-02
Identifier:	1-(4-methylphenyl)pyrrolidine-2,5-dione

LOT

LOT
Name:	6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide
Formula:	C9 H9 N3 O4 S
SMILES:	N[S](=O)(=O)c1ccc(nc1)N2C(=O)CCC2=O
InChi:	InChI=1S/C9H9N3O4S/c10-17(15,16)6-1-2-7(11-5-6)12-8(13)3-4-9(12)14/h1-2,5H,3-4H2,(H2,10,15,16)
Definition date:	2019-08-30
Last modified:	2019-09-27
Release date:	2019-10-02
Identifier:	6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide

LOW

LOW
Name:	(5~{S},7~{R})-3-azanyladamantan-1-ol
Formula:	C10 H17 N O
SMILES:	NC12C[CH]3C[CH](C1)CC(O)(C3)C2
InChi:	InChI=1S/C10H17NO/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6,11H2/t7-,8+,9+,10-
Definition date:	2019-08-30
Last modified:	2019-09-27
Release date:	2019-10-02
Identifier:	(5~{S},7~{R})-3-azanyladamantan-1-ol

LPZ

LPZ
Name:	2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
Formula:	C14 H21 N2 O2
SMILES:	C[NH+]1CCN(CC1)C(=O)COc2ccc(C)cc2
InChi:	InChI=1S/C14H20N2O2/c1-12-3-5-13(6-4-12)18-11-14(17)16-9-7-15(2)8-10-16/h3-6H,7-11H2,1-2H3/p+1
Definition date:	2019-08-30
Last modified:	2019-09-27
Release date:	2019-10-02
Identifier:	2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone

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